CID 5345775

Nsc643764

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.09464 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.10192 166.4
[M+Na]+ 286.08386 175.2
[M-H]- 262.08736 171.4
[M+NH4]+ 281.12846 180.6
[M+K]+ 302.05780 169.3
[M+H-H2O]+ 246.09190 152.2
[M+HCOO]- 308.09284 184.9
[M+CH3COO]- 322.10849 207.4
[M+Na-2H]- 284.06931 168.7
[M]+ 263.09409 161.5
[M]- 263.09519 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.