CID 117335

2,3-dihydroxypropyl propanoate

Structural Information

Molecular Formula
C6H12O4
SMILES
CCC(=O)OCC(CO)O
InChI
InChI=1S/C6H12O4/c1-2-6(9)10-4-5(8)3-7/h5,7-8H,2-4H2,1H3
InChIKey
AALUCPRYHRPMAG-UHFFFAOYSA-N
Compound name
2,3-dihydroxypropyl propanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

10
References

5382
Patents

148.07356 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.08084 131.3
[M+Na]+ 171.06278 137.5
[M-H]- 147.06628 128.8
[M+NH4]+ 166.10738 151.2
[M+K]+ 187.03672 137.6
[M+H-H2O]+ 131.07082 126.9
[M+HCOO]- 193.07176 151.2
[M+CH3COO]- 207.08741 170.0
[M+Na-2H]- 169.04823 134.8
[M]+ 148.07301 132.5
[M]- 148.07411 132.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe