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

135
Patents

223.06332 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.070596 153.9
[M+Na]+ 246.052538 164.3
[M-H]- 222.056044 158.5
[M+NH4]+ 241.097143 169.4
[M+K]+ 262.026478 158.6
[M+H-H2O]+ 206.060580 140.7
[M+HCOO]- 268.061521 172.7
[M+CH3COO]- 282.077171 198.6
[M+Na-2H]- 244.037986 157.9
[M]+ 223.06277142 148.2
[M]- 223.06386858 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