CID 113843

1,2-propanediol, 3-isobutoxy-, diacetate

Structural Information

Molecular Formula
C11H20O5
SMILES
CC(C)COCC(COC(=O)C)OC(=O)C
InChI
InChI=1S/C11H20O5/c1-8(2)5-14-6-11(16-10(4)13)7-15-9(3)12/h8,11H,5-7H2,1-4H3
InChIKey
VWESURLUVCVBAZ-UHFFFAOYSA-N
Compound name
[2-acetyloxy-3-(2-methylpropoxy)propyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.13107 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.138346 154.0
[M+Na]+ 255.120288 158.9
[M-H]- 231.123794 153.7
[M+NH4]+ 250.164893 171.8
[M+K]+ 271.094228 160.5
[M+H-H2O]+ 215.128330 148.4
[M+HCOO]- 277.129271 173.9
[M+CH3COO]- 291.144921 192.5
[M+Na-2H]- 253.105736 153.7
[M]+ 232.13052142 160.4
[M]- 232.13161858 160.4
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.