312275-80-2 (C25H22F3N3O2)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)C2C(=C(N(C3=C2C(=O)CCC3)C4=CC=CC(=C4)C(F)(F)F)N)C#N

InChI

InChI=1S/C25H22F3N3O2/c1-2-33-18-11-9-15(10-12-18)22-19(14-29)24(30)31(20-7-4-8-21(32)23(20)22)17-6-3-5-16(13-17)25(26,27)28/h3,5-6,9-13,22H,2,4,7-8,30H2,1H3

InChIKey

SPWWBGCTNCKKFY-UHFFFAOYSA-N

Compound name

2-amino-4-(4-ethoxyphenyl)-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]+	454.173676	212.4
[M+Na]+	476.155618	222.0
[M-H]-	452.159124	214.6
[M+NH4]+	471.200223	218.9
[M+K]+	492.129558	211.9
[M+H-H2O]+	436.163660	193.4
[M+HCOO]-	498.164601	221.2
[M+CH3COO]-	512.180251	243.6
[M+Na-2H]-	474.141066	209.8
[M]+	453.16585142	201.7
[M]-	453.16694858	201.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.173676

212.4

[M+Na]+

476.155618

222.0

[M-H]-

452.159124

214.6

[M+NH4]+

471.200223

218.9

[M+K]+

492.129558

211.9

[M+H-H2O]+

436.163660

193.4

[M+HCOO]-

498.164601

221.2

[M+CH3COO]-

512.180251

243.6

[M+Na-2H]-

474.141066

209.8

[M]+

453.16585142

201.7

[M]-

453.16694858

201.7

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

312275-80-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe