PubChemLite - Acetamide, n-[4-(benzylaminosulfonyl)-2-chlorophenyl]-2-[[1-[2-chloro-4-(1,1-dimethylethyl)phenyl]-1h-tetrazol-5-yl]thio]- (C26H26Cl2N6O3S2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)S(=O)(=O)NCC4=CC=CC=C4)Cl)Cl

InChI

InChI=1S/C26H26Cl2N6O3S2/c1-26(2,3)18-9-12-23(21(28)13-18)34-25(31-32-33-34)38-16-24(35)30-22-11-10-19(14-20(22)27)39(36,37)29-15-17-7-5-4-6-8-17/h4-14,29H,15-16H2,1-3H3,(H,30,35)

InChIKey

QYHBHEAVYBNYPJ-UHFFFAOYSA-N

Compound name

N-[4-(benzylsulfamoyl)-2-chlorophenyl]-2-[1-(4-tert-butyl-2-chlorophenyl)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]+	605.09578	236.0
[M+Na]+	627.07772	243.6
[M-H]-	603.08122	243.8
[M+NH4]+	622.12232	237.0
[M+K]+	643.05166	234.7
[M+H-H2O]+	587.08576	226.7
[M+HCOO]-	649.08670	234.4
[M+CH3COO]-	663.10235	253.3
[M+Na-2H]-	625.06317	236.5
[M]+	604.08795	243.6
[M]-	604.08905	243.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

605.09578

236.0

[M+Na]+

627.07772

243.6

[M-H]-

603.08122

243.8

[M+NH4]+

622.12232

237.0

[M+K]+

643.05166

234.7

[M+H-H2O]+

587.08576

226.7

[M+HCOO]-

649.08670

234.4

[M+CH3COO]-

663.10235

253.3

[M+Na-2H]-

625.06317

236.5

[M]+

604.08795

243.6

[M]-

604.08905

243.6

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

Acetamide, n-[4-(benzylaminosulfonyl)-2-chlorophenyl]-2-[[1-[2-chloro-4-(1,1-dimethylethyl)phenyl]-1h-tetrazol-5-yl]thio]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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