CID 6435323

(e)-2-(1-cyano-2-phenylethenyl)benzoic acid

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]+ 250.08626 163.8
[M+Na]+ 272.06820 172.7
[M-H]- 248.07170 167.8
[M+NH4]+ 267.11280 177.9
[M+K]+ 288.04214 166.2
[M+H-H2O]+ 232.07624 150.1
[M+HCOO]- 294.07718 181.2
[M+CH3COO]- 308.09283 202.4
[M+Na-2H]- 270.05365 166.1
[M]+ 249.07843 157.0
[M]- 249.07953 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.