PubChemLite - 2-chloro-5-[(4-isobutyl-1,2,4-triazol-3-yl)sulfamoyl]-n-(4-methoxyphenyl)-4-sulfanyl-benzamide (C20H22ClN5O4S2)

Structural Information

Molecular Formula

SMILES

CC(C)CN1C=NN=C1NS(=O)(=O)C2=C(C=C(C(=C2)C(=O)NC3=CC=C(C=C3)OC)Cl)S

InChI

InChI=1S/C20H22ClN5O4S2/c1-12(2)10-26-11-22-24-20(26)25-32(28,29)18-8-15(16(21)9-17(18)31)19(27)23-13-4-6-14(30-3)7-5-13/h4-9,11-12,31H,10H2,1-3H3,(H,23,27)(H,24,25)

InChIKey

DNWJSFYJABUREX-UHFFFAOYSA-N

Compound name

2-chloro-N-(4-methoxyphenyl)-5-[[4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfamoyl]-4-sulfanylbenzamide

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]+	496.08745	211.5
[M+Na]+	518.06939	219.4
[M-H]-	494.07289	218.3
[M+NH4]+	513.11399	217.6
[M+K]+	534.04333	212.5
[M+H-H2O]+	478.07743	203.5
[M+HCOO]-	540.07837	217.0
[M+CH3COO]-	554.09402	238.0
[M+Na-2H]-	516.05484	210.5
[M]+	495.07962	219.6
[M]-	495.08072	219.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.08745

211.5

[M+Na]+

518.06939

219.4

[M-H]-

494.07289

218.3

[M+NH4]+

513.11399

217.6

[M+K]+

534.04333

212.5

[M+H-H2O]+

478.07743

203.5

[M+HCOO]-

540.07837

217.0

[M+CH3COO]-

554.09402

238.0

[M+Na-2H]-

516.05484

210.5

[M]+

495.07962

219.6

[M]-

495.08072

219.6

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

2-chloro-5-[(4-isobutyl-1,2,4-triazol-3-yl)sulfamoyl]-n-(4-methoxyphenyl)-4-sulfanyl-benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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