CID 44154105

Butanoic acid, 3-oxo-, 2,2-bis(hydroxymethyl)butyl ester

Structural Information

Molecular Formula
C10H18O5
SMILES
CCC(CO)(CO)COC(=O)CC(=O)C
InChI
InChI=1S/C10H18O5/c1-3-10(5-11,6-12)7-15-9(14)4-8(2)13/h11-12H,3-7H2,1-2H3
InChIKey
XGSDDWCPOUGNRU-UHFFFAOYSA-N
Compound name
2,2-bis(hydroxymethyl)butyl 3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

218.11542 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.12270 149.6
[M+Na]+ 241.10464 155.9
[M+NH4]+ 236.14924 153.6
[M+K]+ 257.07858 154.1
[M-H]- 217.10814 144.7
[M+Na-2H]- 239.09009 149.1
[M]+ 218.11487 148.5
[M]- 218.11597 148.5
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