PubChemLite - Acetamide, n-[4-[3-(acetylamino)-3-methyl-1-butynyl]-2-chlorophenyl]-2-[[1-(2-chloro-4-cyclopropylphenyl)-1h-tetrazol-5-yl]thio]- (C25H24Cl2N6O2S)

Structural Information

Molecular Formula

SMILES

CC(=O)NC(C)(C)C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl

InChI

InChI=1S/C25H24Cl2N6O2S/c1-15(34)29-25(2,3)11-10-16-4-8-21(19(26)12-16)28-23(35)14-36-24-30-31-32-33(24)22-9-7-18(13-20(22)27)17-5-6-17/h4,7-9,12-13,17H,5-6,14H2,1-3H3,(H,28,35)(H,29,34)

InChIKey

IPETZCXHSADRBT-UHFFFAOYSA-N

Compound name

N-[4-(3-acetamido-3-methylbut-1-ynyl)-2-chlorophenyl]-2-[1-(2-chloro-4-cyclopropylphenyl)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]+	543.11311	219.3
[M+Na]+	565.09505	232.6
[M-H]-	541.09855	224.4
[M+NH4]+	560.13965	219.2
[M+K]+	581.06899	220.1
[M+H-H2O]+	525.10309	206.4
[M+HCOO]-	587.10403	220.1
[M+CH3COO]-	601.11968	224.3
[M+Na-2H]-	563.08050	216.1
[M]+	542.10528	222.3
[M]-	542.10638	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.11311

219.3

[M+Na]+

565.09505

232.6

[M-H]-

541.09855

224.4

[M+NH4]+

560.13965

219.2

[M+K]+

581.06899

220.1

[M+H-H2O]+

525.10309

206.4

[M+HCOO]-

587.10403

220.1

[M+CH3COO]-

601.11968

224.3

[M+Na-2H]-

563.08050

216.1

[M]+

542.10528

222.3

[M]-

542.10638

222.3

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-(acetylamino)-3-methyl-1-butynyl]-2-chlorophenyl]-2-[[1-(2-chloro-4-cyclopropylphenyl)-1h-tetrazol-5-yl]thio]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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