PubChemLite - Chembl209949 (C21H17Cl2N5O3S2)

Structural Information

Molecular Formula

SMILES

CC1=NN=C(N1C2=CC=C(C3=CC=CC=C32)Cl)SCC(=O)NC4=C(C=C(C=C4)S(=O)(=O)N)Cl

InChI

InChI=1S/C21H17Cl2N5O3S2/c1-12-26-27-21(28(12)19-9-7-16(22)14-4-2-3-5-15(14)19)32-11-20(29)25-18-8-6-13(10-17(18)23)33(24,30)31/h2-10H,11H2,1H3,(H,25,29)(H2,24,30,31)

InChIKey

KKTRSLAUEDQFGL-UHFFFAOYSA-N

Compound name

2-[[4-(4-chloronaphthalen-1-yl)-5-methyl-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]+	522.02228	215.1
[M+Na]+	544.00422	226.5
[M-H]-	520.00772	222.4
[M+NH4]+	539.04882	222.0
[M+K]+	559.97816	217.7
[M+H-H2O]+	504.01226	208.2
[M+HCOO]-	566.01320	216.9
[M+CH3COO]-	580.02885	222.8
[M+Na-2H]-	541.98967	216.2
[M]+	521.01445	224.0
[M]-	521.01555	224.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.02228

215.1

[M+Na]+

544.00422

226.5

[M-H]-

520.00772

222.4

[M+NH4]+

539.04882

222.0

[M+K]+

559.97816

217.7

[M+H-H2O]+

504.01226

208.2

[M+HCOO]-

566.01320

216.9

[M+CH3COO]-

580.02885

222.8

[M+Na-2H]-

541.98967

216.2

[M]+

521.01445

224.0

[M]-

521.01555

224.0

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

Chembl209949

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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