PubChemLite - 441783-63-7 (C25H26ClN3OS)

Structural Information

Molecular Formula

SMILES

CCC1=CC=C(S1)C2C(=C(N(C3=C2C(=O)CC(C3)(C)C)C4=C(C(=CC=C4)Cl)C)N)C#N

InChI

InChI=1S/C25H26ClN3OS/c1-5-15-9-10-21(31-15)22-16(13-27)24(28)29(18-8-6-7-17(26)14(18)2)19-11-25(3,4)12-20(30)23(19)22/h6-10,22H,5,11-12,28H2,1-4H3

InChIKey

UASNQUJNMIZHMW-UHFFFAOYSA-N

Compound name

2-amino-1-(3-chloro-2-methylphenyl)-4-(5-ethylthiophen-2-yl)-7,7-dimethyl-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]+	452.15578	216.1
[M+Na]+	474.13772	229.6
[M-H]-	450.14122	223.8
[M+NH4]+	469.18232	229.1
[M+K]+	490.11166	217.9
[M+H-H2O]+	434.14576	202.9
[M+HCOO]-	496.14670	221.7
[M+CH3COO]-	510.16235	223.6
[M+Na-2H]-	472.12317	210.3
[M]+	451.14795	214.4
[M]-	451.14905	214.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.15578

216.1

[M+Na]+

474.13772

229.6

[M-H]-

450.14122

223.8

[M+NH4]+

469.18232

229.1

[M+K]+

490.11166

217.9

[M+H-H2O]+

434.14576

202.9

[M+HCOO]-

496.14670

221.7

[M+CH3COO]-

510.16235

223.6

[M+Na-2H]-

472.12317

210.3

[M]+

451.14795

214.4

[M]-

451.14905

214.4

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

441783-63-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe