CID 955

O-succinylbenzoate

Structural Information

Molecular Formula

C₁₁H₁₀O₅

SMILES

C1=CC=C(C(=C1)C(=O)CCC(=O)O)C(=O)O

InChI

InChI=1S/C11H10O5/c12-9(5-6-10(13)14)7-3-1-2-4-8(7)11(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16)

InChIKey

YIVWQNVQRXFZJB-UHFFFAOYSA-N

Compound name

2-(3-carboxypropanoyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 27
References: 210
Patents: 222.05283 Da
Monoisotopic Mass: 0.2
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]+	223.060106	145.1
[M+Na]+	245.042048	151.5
[M-H]-	221.045554	146.1
[M+NH4]+	240.086653	161.5
[M+K]+	261.015988	149.8
[M+H-H2O]+	205.050090	139.4
[M+HCOO]-	267.051031	164.7
[M+CH3COO]-	281.066681	183.8
[M+Na-2H]-	243.027496	147.0
[M]+	222.05228142	145.6
[M]-	222.05337858	145.6

Literature stripe

literature stripe

Patent stripe

patents stripe