PubChemLite - 2-[[5-bromo-4-(2-chloro-4-cyclopropyl-6-methyl-phenyl)-1,2,4-triazol-3-yl]sulfanyl]-n-(2-chloro-4-sulfamoyl-phenyl)acetamide (C20H18BrCl2N5O3S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1N2C(=NN=C2Br)SCC(=O)NC3=C(C=C(C=C3)S(=O)(=O)N)Cl)Cl)C4CC4

InChI

InChI=1S/C20H18BrCl2N5O3S2/c1-10-6-12(11-2-3-11)7-15(23)18(10)28-19(21)26-27-20(28)32-9-17(29)25-16-5-4-13(8-14(16)22)33(24,30)31/h4-8,11H,2-3,9H2,1H3,(H,25,29)(H2,24,30,31)

InChIKey

CJXGSIIPKAPJLQ-UHFFFAOYSA-N

Compound name

2-[[5-bromo-4-(2-chloro-4-cyclopropyl-6-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-sulfamoylphenyl)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]+	589.94844	192.2
[M+Na]+	611.93038	206.0
[M-H]-	587.93388	203.1
[M+NH4]+	606.97498	196.2
[M+K]+	627.90432	188.9
[M+H-H2O]+	571.93842	192.3
[M+HCOO]-	633.93936	193.6
[M+CH3COO]-	647.95501	201.9
[M+Na-2H]-	609.91583	193.0
[M]+	588.94061	217.7
[M]-	588.94171	217.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.94844

192.2

[M+Na]+

611.93038

206.0

[M-H]-

587.93388

203.1

[M+NH4]+

606.97498

196.2

[M+K]+

627.90432

188.9

[M+H-H2O]+

571.93842

192.3

[M+HCOO]-

633.93936

193.6

[M+CH3COO]-

647.95501

201.9

[M+Na-2H]-

609.91583

193.0

[M]+

588.94061

217.7

[M]-

588.94171

217.7

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

2-[[5-bromo-4-(2-chloro-4-cyclopropyl-6-methyl-phenyl)-1,2,4-triazol-3-yl]sulfanyl]-n-(2-chloro-4-sulfamoyl-phenyl)acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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