PubChemLite - Acetamide, n-[4-(3-amino-3-methyl-1-butynyl)-2-chloro-3-fluorophenyl]-2-[[1-(2-chloro-4-cyclopropylphenyl)-1h-tetrazol-5-yl]thio]- (C23H21Cl2FN6OS)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H21Cl2FN6OS/c1-23(2,27)10-9-14-5-7-17(20(25)21(14)26)28-19(33)12-34-22-29-30-31-32(22)18-8-6-15(11-16(18)24)13-3-4-13/h5-8,11,13H,3-4,12,27H2,1-2H3,(H,28,33)

InChIKey

SBMUVWVCPHRVBG-UHFFFAOYSA-N

Compound name

N-[4-(3-amino-3-methylbut-1-ynyl)-2-chloro-3-fluorophenyl]-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]+	519.09318	209.4
[M+Na]+	541.07512	224.2
[M-H]-	517.07862	213.2
[M+NH4]+	536.11972	210.2
[M+K]+	557.04906	211.0
[M+H-H2O]+	501.08316	195.9
[M+HCOO]-	563.08410	209.8
[M+CH3COO]-	577.09975	214.9
[M+Na-2H]-	539.06057	205.8
[M]+	518.08535	210.5
[M]-	518.08645	210.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.09318

209.4

[M+Na]+

541.07512

224.2

[M-H]-

517.07862

213.2

[M+NH4]+

536.11972

210.2

[M+K]+

557.04906

211.0

[M+H-H2O]+

501.08316

195.9

[M+HCOO]-

563.08410

209.8

[M+CH3COO]-

577.09975

214.9

[M+Na-2H]-

539.06057

205.8

[M]+

518.08535

210.5

[M]-

518.08645

210.5

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-4-cyclopropylphenyl)-1h-tetrazol-5-yl]thio]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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