PubChemLite - 430471-08-2 (C22H23N3O2S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(S1)SC)C2C3=C(CCCC3=O)NC(=C2C(=O)NC4=CC=CC=N4)C

InChI

InChI=1S/C22H23N3O2S2/c1-12-11-14(22(28-3)29-12)19-18(21(27)25-17-9-4-5-10-23-17)13(2)24-15-7-6-8-16(26)20(15)19/h4-5,9-11,19,24H,6-8H2,1-3H3,(H,23,25,27)

InChIKey

CTTOXBWNMIYTSY-UHFFFAOYSA-N

Compound name

2-methyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-N-pyridin-2-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]+	426.13045	197.4
[M+Na]+	448.11239	204.8
[M-H]-	424.11589	203.5
[M+NH4]+	443.15699	207.7
[M+K]+	464.08633	196.5
[M+H-H2O]+	408.12043	190.0
[M+HCOO]-	470.12137	203.4
[M+CH3COO]-	484.13702	205.1
[M+Na-2H]-	446.09784	193.8
[M]+	425.12262	197.7
[M]-	425.12372	197.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.13045

197.4

[M+Na]+

448.11239

204.8

[M-H]-

424.11589

203.5

[M+NH4]+

443.15699

207.7

[M+K]+

464.08633

196.5

[M+H-H2O]+

408.12043

190.0

[M+HCOO]-

470.12137

203.4

[M+CH3COO]-

484.13702

205.1

[M+Na-2H]-

446.09784

193.8

[M]+

425.12262

197.7

[M]-

425.12372

197.7

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

430471-08-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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