CID 214861

34500-18-0

Structural Information

Molecular Formula
C8H12O5
SMILES
CC(=O)CC(=O)OCCOC(=O)C
InChI
InChI=1S/C8H12O5/c1-6(9)5-8(11)13-4-3-12-7(2)10/h3-5H2,1-2H3
InChIKey
NGAVSCAXDJMZQP-UHFFFAOYSA-N
Compound name
2-acetyloxyethyl 3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

188.06847 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.075746 138.2
[M+Na]+ 211.057688 144.8
[M-H]- 187.061194 138.4
[M+NH4]+ 206.102293 157.7
[M+K]+ 227.031628 146.1
[M+H-H2O]+ 171.065730 133.1
[M+HCOO]- 233.066671 160.2
[M+CH3COO]- 247.082321 181.7
[M+Na-2H]- 209.043136 140.7
[M]+ 188.06792142 143.4
[M]- 188.06901858 143.4
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