CID 458937

Hofman's violet

Structural Information

Molecular Formula
C26H31N3
SMILES
CCNC1=CC=C(C=C1)C(=C2C=CC(=NCC)C(=C2)C)C3=CC=C(C=C3)NCC
InChI
InChI=1S/C26H31N3/c1-5-27-23-13-8-20(9-14-23)26(21-10-15-24(16-11-21)28-6-2)22-12-17-25(29-7-3)19(4)18-22/h8-18,27-28H,5-7H2,1-4H3
InChIKey
XATLIUSBVCYONE-UHFFFAOYSA-N
Compound name
N-ethyl-4-[[4-(ethylamino)phenyl]-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

323
Patents

385.2518 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.25908 199.1
[M+Na]+ 408.24102 202.7
[M-H]- 384.24452 209.0
[M+NH4]+ 403.28562 210.3
[M+K]+ 424.21496 195.9
[M+H-H2O]+ 368.24906 188.2
[M+HCOO]- 430.25000 223.0
[M+CH3COO]- 444.26565 234.1
[M+Na-2H]- 406.22647 199.8
[M]+ 385.25125 197.4
[M]- 385.25235 197.4
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

patents stripe