CID 97879

Butanoic acid, 3-oxo-, 2-ethylhexyl ester

Structural Information

Molecular Formula
C12H22O3
SMILES
CCCCC(CC)COC(=O)CC(=O)C
InChI
InChI=1S/C12H22O3/c1-4-6-7-11(5-2)9-15-12(14)8-10(3)13/h11H,4-9H2,1-3H3
InChIKey
QAUIAXORENGBSN-UHFFFAOYSA-N
Compound name
2-ethylhexyl 3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

626
Patents

214.15689 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.16417 153.3
[M+Na]+ 237.14611 158.1
[M-H]- 213.14961 152.9
[M+NH4]+ 232.19071 172.0
[M+K]+ 253.12005 157.9
[M+H-H2O]+ 197.15415 147.9
[M+HCOO]- 259.15509 173.4
[M+CH3COO]- 273.17074 191.2
[M+Na-2H]- 235.13156 153.6
[M]+ 214.15634 157.9
[M]- 214.15744 157.9
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