PubChemLite - S-{2-[(2-chloro-4-sulfamoylphenyl)amino]-2-oxoethyl} 6-methyl-3,4-dihydroquinoline-1(2h)-carbothioate (C19H20ClN3O4S2)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1)N(CCC2)C(=O)SCC(=O)NC3=C(C=C(C=C3)S(=O)(=O)N)Cl

InChI

InChI=1S/C19H20ClN3O4S2/c1-12-4-7-17-13(9-12)3-2-8-23(17)19(25)28-11-18(24)22-16-6-5-14(10-15(16)20)29(21,26)27/h4-7,9-10H,2-3,8,11H2,1H3,(H,22,24)(H2,21,26,27)

InChIKey

AWAKIULNKVOBKE-UHFFFAOYSA-N

Compound name

S-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate

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]+	454.06566	198.1
[M+Na]+	476.04760	203.8
[M-H]-	452.05110	202.5
[M+NH4]+	471.09220	207.0
[M+K]+	492.02154	196.8
[M+H-H2O]+	436.05564	191.5
[M+HCOO]-	498.05658	200.6
[M+CH3COO]-	512.07223	229.2
[M+Na-2H]-	474.03305	199.3
[M]+	453.05783	201.0
[M]-	453.05893	201.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.06566

198.1

[M+Na]+

476.04760

203.8

[M-H]-

452.05110

202.5

[M+NH4]+

471.09220

207.0

[M+K]+

492.02154

196.8

[M+H-H2O]+

436.05564

191.5

[M+HCOO]-

498.05658

200.6

[M+CH3COO]-

512.07223

229.2

[M+Na-2H]-

474.03305

199.3

[M]+

453.05783

201.0

[M]-

453.05893

201.0

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

S-{2-[(2-chloro-4-sulfamoylphenyl)amino]-2-oxoethyl} 6-methyl-3,4-dihydroquinoline-1(2h)-carbothioate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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