CID 51346760

2-{3-[carboxylato(hydroxy)methyl]phenyl}propanoate

Structural Information

Molecular Formula

C₁₁H₁₂O₅

SMILES

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

InChI

InChI=1S/C11H12O5/c1-6(10(13)14)7-3-2-4-8(5-7)9(12)11(15)16/h2-6,9,12H,1H3,(H,13,14)(H,15,16)

InChIKey

LDCBTIBMOIGCDE-UHFFFAOYSA-N

Compound name

2-[3-[carboxy(hydroxy)methyl]phenyl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 224.06847 Da
Monoisotopic Mass: 0.7
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]+	225.075746	147.0
[M+Na]+	247.057688	152.4
[M-H]-	223.061194	146.6
[M+NH4]+	242.102293	162.6
[M+K]+	263.031628	151.1
[M+H-H2O]+	207.065730	141.6
[M+HCOO]-	269.066671	163.9
[M+CH3COO]-	283.082321	183.3
[M+Na-2H]-	245.043136	147.1
[M]+	224.06792142	145.7
[M]-	224.06901858	145.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.