CID 5388638

Nsc637350

Structural Information

Molecular Formula
C17H13NO2
SMILES
COC1=CC=CC(=C1)/C=C(\C#N)/C(=O)C2=CC=CC=C2
InChI
InChI=1S/C17H13NO2/c1-20-16-9-5-6-13(11-16)10-15(12-18)17(19)14-7-3-2-4-8-14/h2-11H,1H3/b15-10+
InChIKey
FBPZURQXENQWDD-XNTDXEJSSA-N
Compound name
(E)-2-benzoyl-3-(3-methoxyphenyl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.09464 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.101916 166.4
[M+Na]+ 286.083858 175.2
[M-H]- 262.087364 171.4
[M+NH4]+ 281.128463 180.6
[M+K]+ 302.057798 169.3
[M+H-H2O]+ 246.091900 152.2
[M+HCOO]- 308.092841 184.9
[M+CH3COO]- 322.108491 207.4
[M+Na-2H]- 284.069306 168.7
[M]+ 263.09409142 161.5
[M]- 263.09518858 161.5
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.