CID 2757950

253878-93-2

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

33
Patents

223.06332 Da
Monoisotopic Mass

2.8
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

literature stripe

Patent stripe

patents stripe