PubChemLite - 150359-15-2 (C25H31F3N4)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1C)N=NC2=CC=CC(=C2)C(F)(F)F)NC[C@@H]3CCCN4[C@@H]3CCCC4

InChI

InChI=1S/C25H31F3N4/c1-17-18(2)23(31-30-21-9-5-8-20(15-21)25(26,27)28)12-11-22(17)29-16-19-7-6-14-32-13-4-3-10-24(19)32/h5,8-9,11-12,15,19,24,29H,3-4,6-7,10,13-14,16H2,1-2H3/t19-,24+/m0/s1

InChIKey

KLBSYEXWWJCNMB-YADARESESA-N

Compound name

N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2,3-dimethyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]aniline

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]+	445.25738	209.7
[M+Na]+	467.23932	212.9
[M-H]-	443.24282	215.3
[M+NH4]+	462.28392	218.4
[M+K]+	483.21326	206.1
[M+H-H2O]+	427.24736	194.9
[M+HCOO]-	489.24830	223.8
[M+CH3COO]-	503.26395	244.6
[M+Na-2H]-	465.22477	210.0
[M]+	444.24955	200.9
[M]-	444.25065	200.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.25738

209.7

[M+Na]+

467.23932

212.9

[M-H]-

443.24282

215.3

[M+NH4]+

462.28392

218.4

[M+K]+

483.21326

206.1

[M+H-H2O]+

427.24736

194.9

[M+HCOO]-

489.24830

223.8

[M+CH3COO]-

503.26395

244.6

[M+Na-2H]-

465.22477

210.0

[M]+

444.24955

200.9

[M]-

444.25065

200.9

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

150359-15-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe