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]+ 337.12953 177.8
[M+Na]+ 359.11147 189.3
[M-H]- 335.11497 179.8
[M+NH4]+ 354.15607 188.3
[M+K]+ 375.08541 183.0
[M+H-H2O]+ 319.11951 160.7
[M+HCOO]- 381.12045 194.3
[M+CH3COO]- 395.13610 219.7
[M+Na-2H]- 357.09692 180.0
[M]+ 336.12170 178.3
[M]- 336.12280 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.