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]+ 219.122696 149.8
[M+Na]+ 241.104638 155.0
[M-H]- 217.108144 146.9
[M+NH4]+ 236.149243 166.8
[M+K]+ 257.078578 154.5
[M+H-H2O]+ 201.112680 145.3
[M+HCOO]- 263.113621 167.4
[M+CH3COO]- 277.129271 183.6
[M+Na-2H]- 239.090086 152.3
[M]+ 218.11487142 152.8
[M]- 218.11596858 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