CID 102414

Doebner's violet

Structural Information

Molecular Formula
C19H16N2
SMILES
C1=CC=C(C=C1)C(=C2C=CC(=N)C=C2)C3=CC=C(C=C3)N
InChI
InChI=1S/C19H16N2/c20-17-10-6-15(7-11-17)19(14-4-2-1-3-5-14)16-8-12-18(21)13-9-16/h1-13,20H,21H2
InChIKey
PMYHWVXMXZGMBL-UHFFFAOYSA-N
Compound name
4-[(4-iminocyclohexa-2,5-dien-1-ylidene)-phenylmethyl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

272.13135 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.13863 163.8
[M+Na]+ 295.12057 169.2
[M-H]- 271.12407 172.7
[M+NH4]+ 290.16517 178.5
[M+K]+ 311.09451 162.5
[M+H-H2O]+ 255.12861 155.0
[M+HCOO]- 317.12955 187.2
[M+CH3COO]- 331.14520 174.7
[M+Na-2H]- 293.10602 168.0
[M]+ 272.13080 157.0
[M]- 272.13190 157.0
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