PubChemLite - 441783-14-8 (C23H20F3N3OS)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(S1)C)C2C(=C(N(C3=C2C(=O)CCC3)C4=CC=CC(=C4)C(F)(F)F)N)C#N

InChI

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

InChIKey

ZGUHRECUDWJUSP-UHFFFAOYSA-N

Compound name

2-amino-4-(2,5-dimethylthiophen-3-yl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-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	210.1
[M+Na]+	466.11715	221.8
[M-H]-	442.12065	213.8
[M+NH4]+	461.16175	220.1
[M+K]+	482.09109	211.6
[M+H-H2O]+	426.12519	193.7
[M+HCOO]-	488.12613	216.0
[M+CH3COO]-	502.14178	216.4
[M+Na-2H]-	464.10260	204.2
[M]+	443.12738	201.6
[M]-	443.12848	201.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.13521

210.1

[M+Na]+

466.11715

221.8

[M-H]-

442.12065

213.8

[M+NH4]+

461.16175

220.1

[M+K]+

482.09109

211.6

[M+H-H2O]+

426.12519

193.7

[M+HCOO]-

488.12613

216.0

[M+CH3COO]-

502.14178

216.4

[M+Na-2H]-

464.10260

204.2

[M]+

443.12738

201.6

[M]-

443.12848

201.6

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

441783-14-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe