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

4
Patents

272.06848 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.07576 158.4
[M+Na]+ 295.05770 164.3
[M-H]- 271.06120 161.4
[M+NH4]+ 290.10230 171.9
[M+K]+ 311.03164 161.2
[M+H-H2O]+ 255.06574 151.5
[M+HCOO]- 317.06668 176.3
[M+CH3COO]- 331.08233 191.7
[M+Na-2H]- 293.04315 159.6
[M]+ 272.06793 156.9
[M]- 272.06903 156.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe