CID 89093

3-hydroxy-2,2-bis(hydroxymethyl)propyl heptanoate

Structural Information

Molecular Formula
C12H24O5
SMILES
CCCCCCC(=O)OCC(CO)(CO)CO
InChI
InChI=1S/C12H24O5/c1-2-3-4-5-6-11(16)17-10-12(7-13,8-14)9-15/h13-15H,2-10H2,1H3
InChIKey
PBHMHFVAFKKQIA-UHFFFAOYSA-N
Compound name
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] heptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

248.16237 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.169646 161.2
[M+Na]+ 271.151588 165.0
[M-H]- 247.155094 156.4
[M+NH4]+ 266.196193 176.4
[M+K]+ 287.125528 163.3
[M+H-H2O]+ 231.159630 156.2
[M+HCOO]- 293.160571 177.3
[M+CH3COO]- 307.176221 187.1
[M+Na-2H]- 269.137036 163.3
[M]+ 248.16182142 164.4
[M]- 248.16291858 164.4
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

patents stripe