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
2
Annotation Hits

0
References

8
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 149.8
[M+Na]+ 241.10464 155.0
[M-H]- 217.10814 146.9
[M+NH4]+ 236.14924 166.8
[M+K]+ 257.07858 154.5
[M+H-H2O]+ 201.11268 145.3
[M+HCOO]- 263.11362 167.4
[M+CH3COO]- 277.12927 183.6
[M+Na-2H]- 239.09009 152.3
[M]+ 218.11487 152.8
[M]- 218.11597 152.8
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