PubChemLite - 476483-60-0 (C25H21F3N4O3)

Structural Information

Molecular Formula

SMILES

CC1(CC2=C(C(C(=C(N2C3=CC=CC(=C3)C(F)(F)F)N)C#N)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)C1)C

InChI

InChI=1S/C25H21F3N4O3/c1-24(2)11-19-22(20(33)12-24)21(14-5-3-8-17(9-14)32(34)35)18(13-29)23(30)31(19)16-7-4-6-15(10-16)25(26,27)28/h3-10,21H,11-12,30H2,1-2H3

InChIKey

OLXYEIRMOZTHJW-UHFFFAOYSA-N

Compound name

2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-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]+	483.16388	221.1
[M+Na]+	505.14582	230.1
[M-H]-	481.14932	223.6
[M+NH4]+	500.19042	227.4
[M+K]+	521.11976	216.9
[M+H-H2O]+	465.15386	206.5
[M+HCOO]-	527.15480	230.3
[M+CH3COO]-	541.17045	243.4
[M+Na-2H]-	503.13127	220.9
[M]+	482.15605	208.6
[M]-	482.15715	208.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.16388

221.1

[M+Na]+

505.14582

230.1

[M-H]-

481.14932

223.6

[M+NH4]+

500.19042

227.4

[M+K]+

521.11976

216.9

[M+H-H2O]+

465.15386

206.5

[M+HCOO]-

527.15480

230.3

[M+CH3COO]-

541.17045

243.4

[M+Na-2H]-

503.13127

220.9

[M]+

482.15605

208.6

[M]-

482.15715

208.6

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

476483-60-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe