PubChemLite - 476483-15-5 (C24H27N3O2S2)

Structural Information

Molecular Formula

SMILES

CCC1=CC(=C(S1)SCC)C2C3=C(CCCC3=O)NC(=C2C(=O)NC4=CN=CC=C4)C

InChI

InChI=1S/C24H27N3O2S2/c1-4-16-12-17(24(31-16)30-5-2)21-20(23(29)27-15-8-7-11-25-13-15)14(3)26-18-9-6-10-19(28)22(18)21/h7-8,11-13,21,26H,4-6,9-10H2,1-3H3,(H,27,29)

InChIKey

WKGBGPUVKBXWTO-UHFFFAOYSA-N

Compound name

4-(5-ethyl-2-ethylsulfanylthiophen-3-yl)-2-methyl-5-oxo-N-pyridin-3-yl-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]+	454.16176	205.1
[M+Na]+	476.14370	211.5
[M-H]-	452.14720	210.8
[M+NH4]+	471.18830	214.3
[M+K]+	492.11764	202.9
[M+H-H2O]+	436.15174	197.3
[M+HCOO]-	498.15268	210.5
[M+CH3COO]-	512.16833	211.9
[M+Na-2H]-	474.12915	200.7
[M]+	453.15393	206.0
[M]-	453.15503	206.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.16176

205.1

[M+Na]+

476.14370

211.5

[M-H]-

452.14720

210.8

[M+NH4]+

471.18830

214.3

[M+K]+

492.11764

202.9

[M+H-H2O]+

436.15174

197.3

[M+HCOO]-

498.15268

210.5

[M+CH3COO]-

512.16833

211.9

[M+Na-2H]-

474.12915

200.7

[M]+

453.15393

206.0

[M]-

453.15503

206.0

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

476483-15-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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