CID 5345831

Nsc643183

Structural Information

Molecular Formula
C17H13NO3
SMILES
COC1=C(C=CC(=C1)/C=C(\C#N)/C(=O)C2=CC=CC=C2)O
InChI
InChI=1S/C17H13NO3/c1-21-16-10-12(7-8-15(16)19)9-14(11-18)17(20)13-5-3-2-4-6-13/h2-10,19H,1H3/b14-9+
InChIKey
TZGGXAVMJNANBG-NTEUORMPSA-N
Compound name
(E)-2-benzoyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.08954 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.09682 169.7
[M+Na]+ 302.07876 178.8
[M-H]- 278.08226 173.8
[M+NH4]+ 297.12336 182.9
[M+K]+ 318.05270 173.0
[M+H-H2O]+ 262.08680 155.8
[M+HCOO]- 324.08774 187.0
[M+CH3COO]- 338.10339 208.1
[M+Na-2H]- 300.06421 171.0
[M]+ 279.08899 164.8
[M]- 279.09009 164.8
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.