CID 85418

16436-00-3

Structural Information

Molecular Formula
C12H22O3
SMILES
CCCCCCCCOC(=O)CC(=O)C
InChI
InChI=1S/C12H22O3/c1-3-4-5-6-7-8-9-15-12(14)10-11(2)13/h3-10H2,1-2H3
InChIKey
IKYDDBGYKFPTGF-UHFFFAOYSA-N
Compound name
octyl 3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1354
Patents

214.15689 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.16417 153.3
[M+Na]+ 237.14611 158.2
[M-H]- 213.14961 152.7
[M+NH4]+ 232.19071 172.0
[M+K]+ 253.12005 157.6
[M+H-H2O]+ 197.15415 147.7
[M+HCOO]- 259.15509 174.3
[M+CH3COO]- 273.17074 190.4
[M+Na-2H]- 235.13156 154.7
[M]+ 214.15634 158.5
[M]- 214.15744 158.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe