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]+	373.251276	197.2
[M+Na]+	395.233218	199.8
[M-H]-	371.236724	210.0
[M+NH4]+	390.277823	209.3
[M+K]+	411.207158	191.1
[M+H-H2O]+	355.241260	188.8
[M+HCOO]-	417.242201	220.9
[M+CH3COO]-	431.257851	230.1
[M+Na-2H]-	393.218666	198.5
[M]+	372.24345142	195.3
[M]-	372.24454858	195.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.251276

197.2

[M+Na]+

395.233218

199.8

[M-H]-

371.236724

210.0

[M+NH4]+

390.277823

209.3

[M+K]+

411.207158

191.1

[M+H-H2O]+

355.241260

188.8

[M+HCOO]-

417.242201

220.9

[M+CH3COO]-

431.257851

230.1

[M+Na-2H]-

393.218666

198.5

[M]+

372.24345142

195.3

[M]-

372.24454858

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