PubChemLite - 2-amino-1-(2-chlorophenyl)-4-(2,5-dimethylthiophen-3-yl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile (C24H24ClN3OS)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(S1)C)C2C(=C(N(C3=C2C(=O)CC(C3)(C)C)C4=CC=CC=C4Cl)N)C#N

InChI

InChI=1S/C24H24ClN3OS/c1-13-9-15(14(2)30-13)21-16(12-26)23(27)28(18-8-6-5-7-17(18)25)19-10-24(3,4)11-20(29)22(19)21/h5-9,21H,10-11,27H2,1-4H3

InChIKey

VKBQUGVKAWLKLP-UHFFFAOYSA-N

Compound name

2-amino-1-(2-chlorophenyl)-4-(2,5-dimethylthiophen-3-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]+	438.14015	196.0
[M+Na]+	460.12209	210.1
[M+NH4]+	455.16669	202.4
[M+K]+	476.09603	196.6
[M-H]-	436.12559	195.1
[M+Na-2H]-	458.10754	200.7
[M]+	437.13232	197.9
[M]-	437.13342	197.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.14015

196.0

[M+Na]+

460.12209

210.1

[M+NH4]+

455.16669

202.4

[M+K]+

476.09603

196.6

[M-H]-

436.12559

195.1

[M+Na-2H]-

458.10754

200.7

[M]+

437.13232

197.9

[M]-

437.13342

197.9

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

2-amino-1-(2-chlorophenyl)-4-(2,5-dimethylthiophen-3-yl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe