CID 10727789

4-(2-cyanophenyl)benzoic acid

Structural Information

Molecular Formula
C14H9NO2
SMILES
C1=CC=C(C(=C1)C#N)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C14H9NO2/c15-9-12-3-1-2-4-13(12)10-5-7-11(8-6-10)14(16)17/h1-8H,(H,16,17)
InChIKey
MZIFVOLYXURHDM-UHFFFAOYSA-N
Compound name
4-(2-cyanophenyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

127
Patents

223.06332 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.07060 153.9
[M+Na]+ 246.05254 164.3
[M-H]- 222.05604 158.5
[M+NH4]+ 241.09714 169.4
[M+K]+ 262.02648 158.6
[M+H-H2O]+ 206.06058 140.7
[M+HCOO]- 268.06152 172.7
[M+CH3COO]- 282.07717 198.6
[M+Na-2H]- 244.03799 157.9
[M]+ 223.06277 148.2
[M]- 223.06387 148.2
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

patents stripe