PubChemLite - 2-amino-7,7-dimethyl-5-oxo-4-(3-thienyl)-1-[3-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile (C23H20F3N3OS)

Structural Information

Molecular Formula

SMILES

CC1(CC2=C(C(C(=C(N2C3=CC=CC(=C3)C(F)(F)F)N)C#N)C4=CSC=C4)C(=O)C1)C

InChI

InChI=1S/C23H20F3N3OS/c1-22(2)9-17-20(18(30)10-22)19(13-6-7-31-12-13)16(11-27)21(28)29(17)15-5-3-4-14(8-15)23(24,25)26/h3-8,12,19H,9-10,28H2,1-2H3

InChIKey

LVUIQRZPQIMGDE-UHFFFAOYSA-N

Compound name

2-amino-7,7-dimethyl-5-oxo-4-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]-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]+	444.13521	209.6
[M+Na]+	466.11715	221.8
[M-H]-	442.12065	213.2
[M+NH4]+	461.16175	221.2
[M+K]+	482.09109	211.2
[M+H-H2O]+	426.12519	193.3
[M+HCOO]-	488.12613	215.6
[M+CH3COO]-	502.14178	216.0
[M+Na-2H]-	464.10260	205.6
[M]+	443.12738	201.2
[M]-	443.12848	201.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.13521

209.6

[M+Na]+

466.11715

221.8

[M-H]-

442.12065

213.2

[M+NH4]+

461.16175

221.2

[M+K]+

482.09109

211.2

[M+H-H2O]+

426.12519

193.3

[M+HCOO]-

488.12613

215.6

[M+CH3COO]-

502.14178

216.0

[M+Na-2H]-

464.10260

205.6

[M]+

443.12738

201.2

[M]-

443.12848

201.2

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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