CID 5388632

Nsc637344

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
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

literature stripe

Patent stripe

patents stripe