CID 66021

1,2,3-propanetriol, diacetate

Structural Information

Molecular Formula
C7H12O5
SMILES
CC(=O)OCC(CO)OC(=O)C
InChI
InChI=1S/C7H12O5/c1-5(9)11-4-7(3-8)12-6(2)10/h7-8H,3-4H2,1-2H3
InChIKey
UXDDRFCJKNROTO-UHFFFAOYSA-N
Compound name
(2-acetyloxy-3-hydroxypropyl) acetate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

746
References

24994
Patents

176.06847 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.07575 136.1
[M+Na]+ 199.05769 142.5
[M-H]- 175.06119 135.1
[M+NH4]+ 194.10229 155.5
[M+K]+ 215.03163 143.7
[M+H-H2O]+ 159.06573 131.3
[M+HCOO]- 221.06667 156.8
[M+CH3COO]- 235.08232 177.0
[M+Na-2H]- 197.04314 138.6
[M]+ 176.06792 139.7
[M]- 176.06902 139.7
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