CID 77303

2,2-dimethyl-1,3-dipropionoxypropane

Structural Information

Molecular Formula
C11H20O4
SMILES
CCC(=O)OCC(C)(C)COC(=O)CC
InChI
InChI=1S/C11H20O4/c1-5-9(12)14-7-11(3,4)8-15-10(13)6-2/h5-8H2,1-4H3
InChIKey
XVNRPMYATPUZQL-UHFFFAOYSA-N
Compound name
(2,2-dimethyl-3-propanoyloxypropyl) propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

216.13615 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.14343 150.4
[M+Na]+ 239.12537 156.3
[M-H]- 215.12887 150.4
[M+NH4]+ 234.16997 169.3
[M+K]+ 255.09931 156.9
[M+H-H2O]+ 199.13341 145.7
[M+HCOO]- 261.13435 170.6
[M+CH3COO]- 275.15000 189.0
[M+Na-2H]- 237.11082 153.4
[M]+ 216.13560 156.2
[M]- 216.13670 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

literature stripe

Patent stripe

patents stripe