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]+ 189.07575 138.2
[M+Na]+ 211.05769 144.8
[M-H]- 187.06119 138.4
[M+NH4]+ 206.10229 157.7
[M+K]+ 227.03163 146.1
[M+H-H2O]+ 171.06573 133.1
[M+HCOO]- 233.06667 160.2
[M+CH3COO]- 247.08232 181.7
[M+Na-2H]- 209.04314 140.7
[M]+ 188.06792 143.4
[M]- 188.06902 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