PubChemLite - Acetamide, n-[2-chloro-4-[(phenyl)sulfonyl]phenyl]-2-[[1-[2-chloro-4-(1,1-dimethylethyl)phenyl]-1h-tetrazol-5-yl]thio]- (C25H23Cl2N5O3S2)

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)C4=CC=CC=C4)Cl)Cl

InChI

InChI=1S/C25H23Cl2N5O3S2/c1-25(2,3)16-9-12-22(20(27)13-16)32-24(29-30-31-32)36-15-23(33)28-21-11-10-18(14-19(21)26)37(34,35)17-7-5-4-6-8-17/h4-14H,15H2,1-3H3,(H,28,33)

InChIKey

BKAAWQRQPVJMCJ-UHFFFAOYSA-N

Compound name

N-[4-(benzenesulfonyl)-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]+	576.06923	230.3
[M+Na]+	598.05117	239.4
[M-H]-	574.05467	238.5
[M+NH4]+	593.09577	232.8
[M+K]+	614.02511	230.7
[M+H-H2O]+	558.05921	221.2
[M+HCOO]-	620.06015	228.0
[M+CH3COO]-	634.07580	236.1
[M+Na-2H]-	596.03662	229.6
[M]+	575.06140	238.1
[M]-	575.06250	238.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

576.06923

230.3

[M+Na]+

598.05117

239.4

[M-H]-

574.05467

238.5

[M+NH4]+

593.09577

232.8

[M+K]+

614.02511

230.7

[M+H-H2O]+

558.05921

221.2

[M+HCOO]-

620.06015

228.0

[M+CH3COO]-

634.07580

236.1

[M+Na-2H]-

596.03662

229.6

[M]+

575.06140

238.1

[M]-

575.06250

238.1

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

Acetamide, n-[2-chloro-4-[(phenyl)sulfonyl]phenyl]-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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