PubChemLite - Dtxsid90889200 (C28H23F3N6)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)NC2=C(C(=C(C(=N2)NC3=CC=C(C=C3)C)C#N)C)N=NC4=CC=CC=C4C(F)(F)F

InChI

InChI=1S/C28H23F3N6/c1-17-8-12-20(13-9-17)33-26-22(16-32)19(3)25(27(35-26)34-21-14-10-18(2)11-15-21)37-36-24-7-5-4-6-23(24)28(29,30)31/h4-15H,1-3H3,(H2,33,34,35)

InChIKey

FOICTPKVVFHDJU-UHFFFAOYSA-N

Compound name

4-methyl-2,6-bis(4-methylanilino)-5-[[2-(trifluoromethyl)phenyl]diazenyl]pyridine-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]+	501.20091	229.8
[M+Na]+	523.18285	238.6
[M-H]-	499.18635	235.9
[M+NH4]+	518.22745	233.5
[M+K]+	539.15679	229.2
[M+H-H2O]+	483.19089	207.8
[M+HCOO]-	545.19183	247.4
[M+CH3COO]-	559.20748	262.2
[M+Na-2H]-	521.16830	229.8
[M]+	500.19308	221.8
[M]-	500.19418	221.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.20091

229.8

[M+Na]+

523.18285

238.6

[M-H]-

499.18635

235.9

[M+NH4]+

518.22745

233.5

[M+K]+

539.15679

229.2

[M+H-H2O]+

483.19089

207.8

[M+HCOO]-

545.19183

247.4

[M+CH3COO]-

559.20748

262.2

[M+Na-2H]-

521.16830

229.8

[M]+

500.19308

221.8

[M]-

500.19418

221.8

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

Dtxsid90889200

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe