CID 3468

Gentian violet cation

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

compound 2d structure
10
Annotation Hits

3009
References

38876
Patents

372.244 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.