PubChemLite - Schembl842333 (C19H16BrCl2N5O3S2)

Structural Information

Molecular Formula

SMILES

C1CC1C2=CC(=C(C=C2)N3C(=NN=C3Br)SCC(=O)NC4=C(C=C(C=C4)S(=O)(=O)N)Cl)Cl

InChI

InChI=1S/C19H16BrCl2N5O3S2/c20-18-25-26-19(27(18)16-6-3-11(7-14(16)22)10-1-2-10)31-9-17(28)24-15-5-4-12(8-13(15)21)32(23,29)30/h3-8,10H,1-2,9H2,(H,24,28)(H2,23,29,30)

InChIKey

AAACFKXJHSYJJI-UHFFFAOYSA-N

Compound name

2-[[5-bromo-4-(2-chloro-4-cyclopropylphenyl)-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]+	575.93278	187.9
[M+Na]+	597.91472	201.6
[M-H]-	573.91822	198.7
[M+NH4]+	592.95932	192.2
[M+K]+	613.88866	184.8
[M+H-H2O]+	557.92276	188.1
[M+HCOO]-	619.92370	189.8
[M+CH3COO]-	633.93935	197.8
[M+Na-2H]-	595.90017	189.8
[M]+	574.92495	212.9
[M]-	574.92605	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.93278

187.9

[M+Na]+

597.91472

201.6

[M-H]-

573.91822

198.7

[M+NH4]+

592.95932

192.2

[M+K]+

613.88866

184.8

[M+H-H2O]+

557.92276

188.1

[M+HCOO]-

619.92370

189.8

[M+CH3COO]-

633.93935

197.8

[M+Na-2H]-

595.90017

189.8

[M]+

574.92495

212.9

[M]-

574.92605

212.9

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

Schembl842333

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe