CID 6435323

Benzoic acid, 2-(1-cyano-2-phenylethenyl)-, (e)-

Structural Information

Molecular Formula
C16H11NO2
SMILES
C1=CC=C(C=C1)/C=C(/C#N)\C2=CC=CC=C2C(=O)O
InChI
InChI=1S/C16H11NO2/c17-11-13(10-12-6-2-1-3-7-12)14-8-4-5-9-15(14)16(18)19/h1-10H,(H,18,19)/b13-10-
InChIKey
VAFPVNGVIQGDIA-RAXLEYEMSA-N
Compound name
2-[(E)-1-cyano-2-phenylethenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.07898 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.086256 163.8
[M+Na]+ 272.068198 172.7
[M-H]- 248.071704 167.8
[M+NH4]+ 267.112803 177.9
[M+K]+ 288.042138 166.2
[M+H-H2O]+ 232.076240 150.1
[M+HCOO]- 294.077181 181.2
[M+CH3COO]- 308.092831 202.4
[M+Na-2H]- 270.053646 166.1
[M]+ 249.07843142 157.0
[M]- 249.07952858 157.0
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.