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	194.2
[M+Na]+	395.23322	209.4
[M+NH4]+	390.27782	203.7
[M+K]+	411.20716	201.3
[M-H]-	371.23672	205.3
[M+Na-2H]-	393.21867	205.7
[M]+	372.24345	200.0
[M]-	372.24455	200.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.25128

194.2

[M+Na]+

395.23322

209.4

[M+NH4]+

390.27782

203.7

[M+K]+

411.20716

201.3

[M-H]-

371.23672

205.3

[M+Na-2H]-

393.21867

205.7

[M]+

372.24345

200.0

[M]-

372.24455

200.0

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