CID 5367161

P-cyanochalcone

Structural Information

Molecular Formula
C16H11NO
SMILES
C1=CC=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)C#N
InChI
InChI=1S/C16H11NO/c17-12-14-8-6-13(7-9-14)10-11-16(18)15-4-2-1-3-5-15/h1-11H/b11-10+
InChIKey
CAHMJFODGBXCBM-ZHACJKMWSA-N
Compound name
4-[(E)-3-oxo-3-phenylprop-1-enyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

12
Patents

233.08406 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.09134 158.7
[M+Na]+ 256.07328 168.4
[M-H]- 232.07678 163.9
[M+NH4]+ 251.11788 174.3
[M+K]+ 272.04722 161.6
[M+H-H2O]+ 216.08132 144.9
[M+HCOO]- 278.08226 178.3
[M+CH3COO]- 292.09791 202.1
[M+Na-2H]- 254.05873 162.7
[M]+ 233.08351 152.9
[M]- 233.08461 152.9
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