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: 36
Patents: 223.06332 Da
Monoisotopic Mass: 2.8
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]+	224.070596	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

Literature stripe

literature stripe

Patent stripe

patents stripe