CID 20322162

3-(3-hydroxypropoxy)propanoic acid

Structural Information

Molecular Formula

C₆H₁₂O₄

SMILES

C(CO)COCCC(=O)O

InChI

InChI=1S/C6H12O4/c7-3-1-4-10-5-2-6(8)9/h7H,1-5H2,(H,8,9)

InChIKey

XOYNVDMSELEBBP-UHFFFAOYSA-N

Compound name

3-(3-hydroxypropoxy)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 148.07356 Da
Monoisotopic Mass: -0.8
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]+	149.08084	130.6
[M+Na]+	171.06278	138.8
[M+NH4]+	166.10738	136.5
[M+K]+	187.03672	135.3
[M-H]-	147.06628	127.5
[M+Na-2H]-	169.04823	132.1
[M]+	148.07301	130.4
[M]-	148.07411	130.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe