PubChemLite - 441783-94-4 (C23H25N3O2S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NC=C1)NC(=O)C2=C(NC3=C(C2C4=C(SC(=C4)C)SC)C(=O)CCC3)C

InChI

InChI=1S/C23H25N3O2S2/c1-12-8-9-24-18(10-12)26-22(28)19-14(3)25-16-6-5-7-17(27)21(16)20(19)15-11-13(2)30-23(15)29-4/h8-11,20,25H,5-7H2,1-4H3,(H,24,26,28)

InChIKey

QBJZSIUZSHMAFI-UHFFFAOYSA-N

Compound name

2-methyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-N-(4-methylpyridin-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

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]+	440.14610	201.9
[M+Na]+	462.12804	209.5
[M-H]-	438.13154	208.1
[M+NH4]+	457.17264	211.9
[M+K]+	478.10198	201.0
[M+H-H2O]+	422.13608	194.5
[M+HCOO]-	484.13702	207.4
[M+CH3COO]-	498.15267	209.4
[M+Na-2H]-	460.11349	197.1
[M]+	439.13827	202.9
[M]-	439.13937	202.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.14610

201.9

[M+Na]+

462.12804

209.5

[M-H]-

438.13154

208.1

[M+NH4]+

457.17264

211.9

[M+K]+

478.10198

201.0

[M+H-H2O]+

422.13608

194.5

[M+HCOO]-

484.13702

207.4

[M+CH3COO]-

498.15267

209.4

[M+Na-2H]-

460.11349

197.1

[M]+

439.13827

202.9

[M]-

439.13937

202.9

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

441783-94-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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