PubChemLite - Acetamide, n-[4-(3-amino-3-methyl-1-butynyl)-2-chloro-3-fluorophenyl]-2-[[1-[2-chloro-3-cyclopropyl-5-(trifluoromethyl)phenyl]-1h-tetrazol-5-yl]thio]- (C24H20Cl2F4N6OS)

Structural Information

Molecular Formula

SMILES

CC(C)(C#CC1=C(C(=C(C=C1)NC(=O)CSC2=NN=NN2C3=CC(=CC(=C3Cl)C4CC4)C(F)(F)F)Cl)F)N

InChI

InChI=1S/C24H20Cl2F4N6OS/c1-23(2,31)8-7-13-5-6-16(20(26)21(13)27)32-18(37)11-38-22-33-34-35-36(22)17-10-14(24(28,29)30)9-15(19(17)25)12-3-4-12/h5-6,9-10,12H,3-4,11,31H2,1-2H3,(H,32,37)

InChIKey

OEGBBHNKKLVPLO-UHFFFAOYSA-N

Compound name

N-[4-(3-amino-3-methylbut-1-ynyl)-2-chloro-3-fluorophenyl]-2-[1-[2-chloro-3-cyclopropyl-5-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanylacetamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	587.08052	212.7
[M+Na]+	609.06246	227.2
[M-H]-	585.06596	213.2
[M+NH4]+	604.10706	211.2
[M+K]+	625.03640	213.9
[M+H-H2O]+	569.07050	197.4
[M+HCOO]-	631.07144	209.0
[M+CH3COO]-	645.08709	253.7
[M+Na-2H]-	607.04791	208.5
[M]+	586.07269	211.4
[M]-	586.07379	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.08052

212.7

[M+Na]+

609.06246

227.2

[M-H]-

585.06596

213.2

[M+NH4]+

604.10706

211.2

[M+K]+

625.03640

213.9

[M+H-H2O]+

569.07050

197.4

[M+HCOO]-

631.07144

209.0

[M+CH3COO]-

645.08709

253.7

[M+Na-2H]-

607.04791

208.5

[M]+

586.07269

211.4

[M]-

586.07379

211.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Acetamide, n-[4-(3-amino-3-methyl-1-butynyl)-2-chloro-3-fluorophenyl]-2-[[1-[2-chloro-3-cyclopropyl-5-(trifluoromethyl)phenyl]-1h-tetrazol-5-yl]thio]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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