CID 2757954

5728-46-1

Structural Information

Molecular Formula

C₁₄H₉NO₂

SMILES

C1=CC(=CC=C1C#N)C2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C14H9NO2/c15-9-10-1-3-11(4-2-10)12-5-7-13(8-6-12)14(16)17/h1-8H,(H,16,17)

InChIKey

KBNUZLPQQMVGPR-UHFFFAOYSA-N

Compound name

4-(4-cyanophenyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 180
Patents: 223.06332 Da
Monoisotopic Mass: 3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	224.07060	151.2
[M+Na]+	246.05254	164.9
[M+NH4]+	241.09714	156.0
[M+K]+	262.02648	154.9
[M-H]-	222.05604	147.6
[M+Na-2H]-	244.03799	157.1
[M]+	223.06277	151.4
[M]-	223.06387	151.4

Literature stripe

literature stripe

Patent stripe

patents stripe