CID 139597977

Ns00059858

Structural Information

Molecular Formula
C8H14O5
SMILES
CCC(=O)OCC(CO)OC(=O)C
InChI
InChI=1S/C8H14O5/c1-3-8(11)12-5-7(4-9)13-6(2)10/h7,9H,3-5H2,1-2H3
InChIKey
YDIWGUZXDOPEQU-UHFFFAOYSA-N
Compound name
(2-acetyloxy-3-hydroxypropyl) propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

190.08412 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.091396 140.9
[M+Na]+ 213.073338 146.7
[M-H]- 189.076844 139.6
[M+NH4]+ 208.117943 159.7
[M+K]+ 229.047278 147.7
[M+H-H2O]+ 173.081380 135.9
[M+HCOO]- 235.082321 161.2
[M+CH3COO]- 249.097971 180.0
[M+Na-2H]- 211.058786 142.7
[M]+ 190.08357142 144.8
[M]- 190.08466858 144.8
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.