CID 468202

4,4'-methylenebis(2-hydroxybenzoic acid)

Structural Information

Molecular Formula

C₁₅H₁₂O₆

SMILES

C1=CC(=C(C=C1CC2=CC(=C(C=C2)C(=O)O)O)O)C(=O)O

InChI

InChI=1S/C15H12O6/c16-12-6-8(1-3-10(12)14(18)19)5-9-2-4-11(15(20)21)13(17)7-9/h1-4,6-7,16-17H,5H2,(H,18,19)(H,20,21)

InChIKey

XVTWWVBIJUKHLZ-UHFFFAOYSA-N

Compound name

4-[(4-carboxy-3-hydroxyphenyl)methyl]-2-hydroxybenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 288.0634 Da
Monoisotopic Mass: 3.3
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]+	289.070676	161.0
[M+Na]+	311.052618	168.3
[M-H]-	287.056124	163.2
[M+NH4]+	306.097223	173.7
[M+K]+	327.026558	164.8
[M+H-H2O]+	271.060660	154.3
[M+HCOO]-	333.061601	178.5
[M+CH3COO]-	347.077251	193.5
[M+Na-2H]-	309.038066	161.6
[M]+	288.06285142	160.6
[M]-	288.06394858	160.6

Literature stripe

literature stripe

Patent stripe

patents stripe