CID 96341

1,3-propanediol, 2,2-diethyl-, diacetate

Structural Information

Molecular Formula
C11H20O4
SMILES
CCC(CC)(COC(=O)C)COC(=O)C
InChI
InChI=1S/C11H20O4/c1-5-11(6-2,7-14-9(3)12)8-15-10(4)13/h5-8H2,1-4H3
InChIKey
QERZBQVBUHVAFS-UHFFFAOYSA-N
Compound name
[2-(acetyloxymethyl)-2-ethylbutyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

216.13615 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.143426 150.4
[M+Na]+ 239.125368 156.3
[M-H]- 215.128874 150.4
[M+NH4]+ 234.169973 169.3
[M+K]+ 255.099308 156.9
[M+H-H2O]+ 199.133410 145.7
[M+HCOO]- 261.134351 170.6
[M+CH3COO]- 275.150001 189.0
[M+Na-2H]- 237.110816 153.4
[M]+ 216.13560142 156.2
[M]- 216.13669858 156.2
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

patents stripe