CID 2794723

3-(4-formylphenyl)benzoic acid

Structural Information

Molecular Formula

C₁₄H₁₀O₃

SMILES

C1=CC(=CC(=C1)C(=O)O)C2=CC=C(C=C2)C=O

InChI

InChI=1S/C14H10O3/c15-9-10-4-6-11(7-5-10)12-2-1-3-13(8-12)14(16)17/h1-9H,(H,16,17)

InChIKey

PLPKINAPTMTZJU-UHFFFAOYSA-N

Compound name

3-(4-formylphenyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 29
Patents: 226.06299 Da
Monoisotopic Mass: 3.1
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]+	227.070266	147.1
[M+Na]+	249.052208	155.4
[M-H]-	225.055714	153.0
[M+NH4]+	244.096813	164.4
[M+K]+	265.026148	151.6
[M+H-H2O]+	209.060250	140.3
[M+HCOO]-	271.061191	170.1
[M+CH3COO]-	285.076841	187.1
[M+Na-2H]-	247.037656	152.2
[M]+	226.06244142	147.4
[M]-	226.06353858	147.4

Literature stripe

literature stripe

Patent stripe

patents stripe