CID 314352

790-83-0

Structural Information

Molecular Formula

C₁₅H₁₂O₄

SMILES

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

InChI

InChI=1S/C15H12O4/c16-14(17)12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)15(18)19/h1-8H,9H2,(H,16,17)(H,18,19)

InChIKey

VTDMBRAUHKUOON-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 8961
Patents: 256.07355 Da
Monoisotopic Mass: 2.7
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]+	257.08083	156.7
[M+Na]+	279.06277	169.6
[M+NH4]+	274.10737	163.4
[M+K]+	295.03671	164.2
[M-H]-	255.06627	158.9
[M+Na-2H]-	277.04822	163.8
[M]+	256.07300	159.0
[M]-	256.07410	159.0

Literature stripe

literature stripe

Patent stripe

patents stripe