PubChemLite - 2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-(4-methylsulfonylphenyl)phenyl]acetamide (C26H25Cl2N5O3S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H25Cl2N5O3S2/c1-26(2,3)18-8-12-23(21(28)14-18)33-25(30-31-32-33)37-15-24(34)29-22-11-7-17(13-20(22)27)16-5-9-19(10-6-16)38(4,35)36/h5-14H,15H2,1-4H3,(H,29,34)

InChIKey

YSIZKJDDKFANJP-UHFFFAOYSA-N

Compound name

2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-(4-methylsulfonylphenyl)phenyl]acetamide

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]+	590.08488	234.7
[M+Na]+	612.06682	244.0
[M-H]-	588.07032	243.0
[M+NH4]+	607.11142	236.9
[M+K]+	628.04076	235.2
[M+H-H2O]+	572.07486	225.6
[M+HCOO]-	634.07580	232.0
[M+CH3COO]-	648.09145	249.6
[M+Na-2H]-	610.05227	233.0
[M]+	589.07705	243.2
[M]-	589.07815	243.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

590.08488

234.7

[M+Na]+

612.06682

244.0

[M-H]-

588.07032

243.0

[M+NH4]+

607.11142

236.9

[M+K]+

628.04076

235.2

[M+H-H2O]+

572.07486

225.6

[M+HCOO]-

634.07580

232.0

[M+CH3COO]-

648.09145

249.6

[M+Na-2H]-

610.05227

233.0

[M]+

589.07705

243.2

[M]-

589.07815

243.2

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

2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-(4-methylsulfonylphenyl)phenyl]acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe