2-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(2,5-dimethyl-3-thienyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile (C25H23ClF3N3OS)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H23ClF3N3OS/c1-12-7-15(13(2)34-12)21-16(11-30)23(31)32(19-9-24(3,4)10-20(33)22(19)21)18-8-14(25(27,28)29)5-6-17(18)26/h5-8,21H,9-10,31H2,1-4H3

InChIKey

UTBOLQIVHOTUDB-UHFFFAOYSA-N

Compound name

2-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-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]+	506.127516	222.5
[M+Na]+	528.109458	236.5
[M-H]-	504.112964	226.7
[M+NH4]+	523.154063	233.5
[M+K]+	544.083398	225.0
[M+H-H2O]+	488.117500	207.5
[M+HCOO]-	550.118441	223.9
[M+CH3COO]-	564.134091	228.7
[M+Na-2H]-	526.094906	215.9
[M]+	505.11969142	217.9
[M]-	505.12078858	217.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.127516

222.5

[M+Na]+

528.109458

236.5

[M-H]-

504.112964

226.7

[M+NH4]+

523.154063

233.5

[M+K]+

544.083398

225.0

[M+H-H2O]+

488.117500

207.5

[M+HCOO]-

550.118441

223.9

[M+CH3COO]-

564.134091

228.7

[M+Na-2H]-

526.094906

215.9

[M]+

505.11969142

217.9

[M]-

505.12078858

217.9

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-chloro-5-(trifluoromethyl)phenyl]-4-(2,5-dimethyl-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