CID 85810914

Schembl28606872

Structural Information

Molecular Formula
C13H26O4
SMILES
CC(C)(C)CCCCCC(=O)OCC(CO)O
InChI
InChI=1S/C13H26O4/c1-13(2,3)8-6-4-5-7-12(16)17-10-11(15)9-14/h11,14-15H,4-10H2,1-3H3
InChIKey
ZYGGTJZIQHAZHO-UHFFFAOYSA-N
Compound name
2,3-dihydroxypropyl 7,7-dimethyloctanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

246.1831 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.19038 163.0
[M+Na]+ 269.17232 166.8
[M-H]- 245.17582 159.7
[M+NH4]+ 264.21692 179.2
[M+K]+ 285.14626 165.7
[M+H-H2O]+ 229.18036 158.1
[M+HCOO]- 291.18130 179.2
[M+CH3COO]- 305.19695 190.7
[M+Na-2H]- 267.15777 163.7
[M]+ 246.18255 166.3
[M]- 246.18365 166.3
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.