CID 6476937

Chembl1836204

Structural Information

Molecular Formula
C18H16N4O3
SMILES
COC1=CC(=CC(=C1OC)OC)/C=C(\C#N)/N2C3=CC=CC=C3N=N2
InChI
InChI=1S/C18H16N4O3/c1-23-16-9-12(10-17(24-2)18(16)25-3)8-13(11-19)22-15-7-5-4-6-14(15)20-21-22/h4-10H,1-3H3/b13-8+
InChIKey
FADKXRZPOVBURM-MDWZMJQESA-N
Compound name
(E)-2-(benzotriazol-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

336.12225 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.129526 177.8
[M+Na]+ 359.111468 189.3
[M-H]- 335.114974 179.8
[M+NH4]+ 354.156073 188.3
[M+K]+ 375.085408 183.0
[M+H-H2O]+ 319.119510 160.7
[M+HCOO]- 381.120451 194.3
[M+CH3COO]- 395.136101 219.7
[M+Na-2H]- 357.096916 180.0
[M]+ 336.12170142 178.3
[M]- 336.12279858 178.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.