CID 5388637

Nsc637349

Structural Information

Molecular Formula
C16H11NO
SMILES
C1=CC=C(C=C1)/C=C(\C#N)/C(=O)C2=CC=CC=C2
InChI
InChI=1S/C16H11NO/c17-12-15(11-13-7-3-1-4-8-13)16(18)14-9-5-2-6-10-14/h1-11H/b15-11+
InChIKey
VOMBBXQRJHALLY-RVDMUPIBSA-N
Compound name
(E)-2-benzoyl-3-phenylprop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

233.08406 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.09134 160.3
[M+Na]+ 256.07328 168.9
[M-H]- 232.07678 165.1
[M+NH4]+ 251.11788 175.4
[M+K]+ 272.04722 162.4
[M+H-H2O]+ 216.08132 146.3
[M+HCOO]- 278.08226 178.9
[M+CH3COO]- 292.09791 201.9
[M+Na-2H]- 254.05873 163.7
[M]+ 233.08351 153.5
[M]- 233.08461 153.5
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