CID 591010

4,4'-(hydroxymethylene)dibenzoic acid

Structural Information

Molecular Formula

C₁₅H₁₂O₅

SMILES

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

InChI

InChI=1S/C15H12O5/c16-13(9-1-5-11(6-2-9)14(17)18)10-3-7-12(8-4-10)15(19)20/h1-8,13,16H,(H,17,18)(H,19,20)

InChIKey

NMAYQOHIMPTMGC-UHFFFAOYSA-N

Compound name

4-[(4-carboxyphenyl)-hydroxymethyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 272.06848 Da
Monoisotopic Mass: 1.8
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]+	273.075756	158.4
[M+Na]+	295.057698	164.3
[M-H]-	271.061204	161.4
[M+NH4]+	290.102303	171.9
[M+K]+	311.031638	161.2
[M+H-H2O]+	255.065740	151.5
[M+HCOO]-	317.066681	176.3
[M+CH3COO]-	331.082331	191.7
[M+Na-2H]-	293.043146	159.6
[M]+	272.06793142	156.9
[M]-	272.06902858	156.9

Literature stripe

literature stripe

Patent stripe

patents stripe