CID 12198

Propylene glycol diacetate

Structural Information

Molecular Formula
C7H12O4
SMILES
CC(COC(=O)C)OC(=O)C
InChI
InChI=1S/C7H12O4/c1-5(11-7(3)9)4-10-6(2)8/h5H,4H2,1-3H3
InChIKey
MLHOXUWWKVQEJB-UHFFFAOYSA-N
Compound name
2-acetyloxypropyl acetate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

26642
Patents

160.07356 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.08084 133.6
[M+Na]+ 183.06278 142.2
[M+NH4]+ 178.10738 139.7
[M+K]+ 199.03672 139.4
[M-H]- 159.06628 131.0
[M+Na-2H]- 181.04823 135.3
[M]+ 160.07301 133.7
[M]- 160.07411 133.7
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