PubChemLite - 476483-29-1 (C23H22ClN3OS2)

Structural Information

Molecular Formula

SMILES

CCSC1=C(C=CS1)C2C(=C(N(C3=C2C(=O)CCC3)C4=CC(=C(C=C4)C)Cl)N)C#N

InChI

InChI=1S/C23H22ClN3OS2/c1-3-29-23-15(9-10-30-23)20-16(12-25)22(26)27(14-8-7-13(2)17(24)11-14)18-5-4-6-19(28)21(18)20/h7-11,20H,3-6,26H2,1-2H3

InChIKey

XDWWIRICYNSOOD-UHFFFAOYSA-N

Compound name

2-amino-1-(3-chloro-4-methylphenyl)-4-(2-ethylsulfanylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-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]+	456.09658	215.7
[M+Na]+	478.07852	228.3
[M-H]-	454.08202	223.1
[M+NH4]+	473.12312	227.0
[M+K]+	494.05246	217.2
[M+H-H2O]+	438.08656	203.3
[M+HCOO]-	500.08750	217.2
[M+CH3COO]-	514.10315	222.6
[M+Na-2H]-	476.06397	209.6
[M]+	455.08875	213.9
[M]-	455.08985	213.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.09658

215.7

[M+Na]+

478.07852

228.3

[M-H]-

454.08202

223.1

[M+NH4]+

473.12312

227.0

[M+K]+

494.05246

217.2

[M+H-H2O]+

438.08656

203.3

[M+HCOO]-

500.08750

217.2

[M+CH3COO]-

514.10315

222.6

[M+Na-2H]-

476.06397

209.6

[M]+

455.08875

213.9

[M]-

455.08985

213.9

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

476483-29-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe