PubChemLite - Gentian violet cation (C25H30N3)

Structural Information

Molecular Formula

C₂₅H₃₀N₃

SMILES

CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C

InChI

InChI=1S/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3/q+1

InChIKey

LGLFFNDHMLKUMI-UHFFFAOYSA-N

Compound name

[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium

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]+	373.25128	197.2
[M+Na]+	395.23322	199.8
[M-H]-	371.23672	210.0
[M+NH4]+	390.27782	209.3
[M+K]+	411.20716	191.1
[M+H-H2O]+	355.24126	188.8
[M+HCOO]-	417.24220	220.9
[M+CH3COO]-	431.25785	230.1
[M+Na-2H]-	393.21867	198.5
[M]+	372.24345	195.3
[M]-	372.24455	195.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.25128

197.2

[M+Na]+

395.23322

199.8

[M-H]-

371.23672

210.0

[M+NH4]+

390.27782

209.3

[M+K]+

411.20716

191.1

[M+H-H2O]+

355.24126

188.8

[M+HCOO]-

417.24220

220.9

[M+CH3COO]-

431.25785

230.1

[M+Na-2H]-

393.21867

198.5

[M]+

372.24345

195.3

[M]-

372.24455

195.3

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

Gentian violet cation

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe