PubChemLite - 2-amino-1-(2,6-difluorophenyl)-4-[2-(ethylsulfanyl)-3-thienyl]-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile (C24H23F2N3OS2)

Structural Information

Molecular Formula

SMILES

CCSC1=C(C=CS1)C2C(=C(N(C3=C2C(=O)CC(C3)(C)C)C4=C(C=CC=C4F)F)N)C#N

InChI

InChI=1S/C24H23F2N3OS2/c1-4-31-23-13(8-9-32-23)19-14(12-27)22(28)29(21-15(25)6-5-7-16(21)26)17-10-24(2,3)11-18(30)20(17)19/h5-9,19H,4,10-11,28H2,1-3H3

InChIKey

XAIKLYHUIABGMI-UHFFFAOYSA-N

Compound name

2-amino-1-(2,6-difluorophenyl)-4-(2-ethylsulfanylthiophen-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]+	472.13234	212.7
[M+Na]+	494.11428	225.6
[M-H]-	470.11778	217.7
[M+NH4]+	489.15888	224.3
[M+K]+	510.08822	214.6
[M+H-H2O]+	454.12232	198.3
[M+HCOO]-	516.12326	216.0
[M+CH3COO]-	530.13891	219.2
[M+Na-2H]-	492.09973	207.0
[M]+	471.12451	208.4
[M]-	471.12561	208.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.13234

212.7

[M+Na]+

494.11428

225.6

[M-H]-

470.11778

217.7

[M+NH4]+

489.15888

224.3

[M+K]+

510.08822

214.6

[M+H-H2O]+

454.12232

198.3

[M+HCOO]-

516.12326

216.0

[M+CH3COO]-

530.13891

219.2

[M+Na-2H]-

492.09973

207.0

[M]+

471.12451

208.4

[M]-

471.12561

208.4

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

2-amino-1-(2,6-difluorophenyl)-4-[2-(ethylsulfanyl)-3-thienyl]-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe