CID 176472564

3-[3-(2,3-dihydroxypropoxy)phenoxy]-2-hydroxypropanoic acid

Structural Information

Molecular Formula
C12H16O7
SMILES
C1=CC(=CC(=C1)OCC(C(=O)O)O)OCC(CO)O
InChI
InChI=1S/C12H16O7/c13-5-8(14)6-18-9-2-1-3-10(4-9)19-7-11(15)12(16)17/h1-4,8,11,13-15H,5-7H2,(H,16,17)
InChIKey
MPBGUJYQYIDNEO-UHFFFAOYSA-N
Compound name
3-[3-(2,3-dihydroxypropoxy)phenoxy]-2-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.0896 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.096876 158.4
[M+Na]+ 295.078818 162.3
[M-H]- 271.082324 156.0
[M+NH4]+ 290.123423 171.1
[M+K]+ 311.052758 161.3
[M+H-H2O]+ 255.086860 151.9
[M+HCOO]- 317.087801 174.4
[M+CH3COO]- 331.103451 188.3
[M+Na-2H]- 293.064266 158.8
[M]+ 272.08905142 159.7
[M]- 272.09014858 159.7
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

No patent data available for this compound.