PubChemLite - 476483-34-8 (C25H26ClN3OS2)

Structural Information

Molecular Formula

SMILES

CCSC1=C(C=CS1)C2C(=C(N(C3=C2C(=O)CC(C3)(C)C)C4=C(C(=CC=C4)Cl)C)N)C#N

InChI

InChI=1S/C25H26ClN3OS2/c1-5-31-24-15(9-10-32-24)21-16(13-27)23(28)29(18-8-6-7-17(26)14(18)2)19-11-25(3,4)12-20(30)22(19)21/h6-10,21H,5,11-12,28H2,1-4H3

InChIKey

TVHNPUZTGGPHNM-UHFFFAOYSA-N

Compound name

2-amino-1-(3-chloro-2-methylphenyl)-4-(2-ethylsulfanylthiophen-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

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]+	484.12785	221.2
[M+Na]+	506.10979	234.5
[M-H]-	482.11329	228.8
[M+NH4]+	501.15439	233.5
[M+K]+	522.08373	223.1
[M+H-H2O]+	466.11783	209.3
[M+HCOO]-	528.11877	222.1
[M+CH3COO]-	542.13442	228.1
[M+Na-2H]-	504.09524	215.6
[M]+	483.12002	220.8
[M]-	483.12112	220.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.12785

221.2

[M+Na]+

506.10979

234.5

[M-H]-

482.11329

228.8

[M+NH4]+

501.15439

233.5

[M+K]+

522.08373

223.1

[M+H-H2O]+

466.11783

209.3

[M+HCOO]-

528.11877

222.1

[M+CH3COO]-

542.13442

228.1

[M+Na-2H]-

504.09524

215.6

[M]+

483.12002

220.8

[M]-

483.12112

220.8

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

476483-34-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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