CID 3858

884-33-3

Structural Information

Molecular Formula

C₁₁H₁₂O₄

SMILES

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

InChI

InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)

InChIKey

GTOFKXZQQDSVFH-UHFFFAOYSA-N

Compound name

2-benzylbutanedioic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 61
References: 1229
Patents: 208.07356 Da
Monoisotopic Mass: 1.2
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]+	209.080836	144.9
[M+Na]+	231.062778	150.1
[M-H]-	207.066284	145.4
[M+NH4]+	226.107383	161.7
[M+K]+	247.036718	148.3
[M+H-H2O]+	191.070820	139.0
[M+HCOO]-	253.071761	164.0
[M+CH3COO]-	267.087411	181.2
[M+Na-2H]-	229.048226	147.2
[M]+	208.07301142	144.1
[M]-	208.07410858	144.1

Literature stripe

literature stripe

Patent stripe

patents stripe