CID 529300

Methyl 3-acetoxyoctanoate

Structural Information

Molecular Formula
C11H20O4
SMILES
CCCCCC(CC(=O)OC)OC(=O)C
InChI
InChI=1S/C11H20O4/c1-4-5-6-7-10(15-9(2)12)8-11(13)14-3/h10H,4-8H2,1-3H3
InChIKey
HGSORJXMRKICEG-UHFFFAOYSA-N
Compound name
methyl 3-acetyloxyoctanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

40
Patents

216.13615 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.14343 151.6
[M+Na]+ 239.12537 156.8
[M-H]- 215.12887 151.3
[M+NH4]+ 234.16997 170.2
[M+K]+ 255.09931 157.4
[M+H-H2O]+ 199.13341 146.1
[M+HCOO]- 261.13435 172.2
[M+CH3COO]- 275.15000 189.6
[M+Na-2H]- 237.11082 152.4
[M]+ 216.13560 157.2
[M]- 216.13670 157.2
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