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

10
Patents

148.07356 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.08084 130.7
[M+Na]+ 171.06278 137.0
[M-H]- 147.06628 128.1
[M+NH4]+ 166.10738 150.5
[M+K]+ 187.03672 136.6
[M+H-H2O]+ 131.07082 126.1
[M+HCOO]- 193.07176 151.6
[M+CH3COO]- 207.08741 169.8
[M+Na-2H]- 169.04823 135.5
[M]+ 148.07301 132.6
[M]- 148.07411 132.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe