CID 152197

2-benzylmalic acid

Structural Information

Molecular Formula

C₁₁H₁₂O₅

SMILES

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

InChI

InChI=1S/C11H12O5/c12-9(13)7-11(16,10(14)15)6-8-4-2-1-3-5-8/h1-5,16H,6-7H2,(H,12,13)(H,14,15)

InChIKey

ZNAJIKYTBCGAQQ-UHFFFAOYSA-N

Compound name

2-benzyl-2-hydroxybutanedioic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 66
Patents: 224.06847 Da
Monoisotopic Mass: 0.4
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]+	225.07575	147.4
[M+Na]+	247.05769	152.7
[M-H]-	223.06119	146.7
[M+NH4]+	242.10229	162.9
[M+K]+	263.03163	150.6
[M+H-H2O]+	207.06573	142.1
[M+HCOO]-	269.06667	164.6
[M+CH3COO]-	283.08232	180.4
[M+Na-2H]-	245.04314	151.5
[M]+	224.06792	146.4
[M]-	224.06902	146.4

Literature stripe

literature stripe

Patent stripe

patents stripe