PubChemLite - 311785-86-1 (C26H26ClN3OS)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC=C1Cl)N2C3=C(C(C(=C2N)C#N)C4=CC=C(C=C4)SC)C(=O)CC(C3)(C)C

InChI

InChI=1S/C26H26ClN3OS/c1-15-19(27)6-5-7-20(15)30-21-12-26(2,3)13-22(31)24(21)23(18(14-28)25(30)29)16-8-10-17(32-4)11-9-16/h5-11,23H,12-13,29H2,1-4H3

InChIKey

BYYIQPMXRIQKON-UHFFFAOYSA-N

Compound name

2-amino-1-(3-chloro-2-methylphenyl)-7,7-dimethyl-4-(4-methylsulfanylphenyl)-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]+	464.15578	217.8
[M+Na]+	486.13772	230.6
[M-H]-	462.14122	224.8
[M+NH4]+	481.18232	228.4
[M+K]+	502.11166	219.0
[M+H-H2O]+	446.14576	203.4
[M+HCOO]-	508.14670	222.2
[M+CH3COO]-	522.16235	224.5
[M+Na-2H]-	484.12317	213.9
[M]+	463.14795	215.4
[M]-	463.14905	215.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.15578

217.8

[M+Na]+

486.13772

230.6

[M-H]-

462.14122

224.8

[M+NH4]+

481.18232

228.4

[M+K]+

502.11166

219.0

[M+H-H2O]+

446.14576

203.4

[M+HCOO]-

508.14670

222.2

[M+CH3COO]-

522.16235

224.5

[M+Na-2H]-

484.12317

213.9

[M]+

463.14795

215.4

[M]-

463.14905

215.4

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

311785-86-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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