CID 11115995

2-oxoethyl acetate

Structural Information

Molecular Formula
C4H6O3
SMILES
CC(=O)OCC=O
InChI
InChI=1S/C4H6O3/c1-4(6)7-3-2-5/h2H,3H2,1H3
InChIKey
GUPGZURVZDIQPM-UHFFFAOYSA-N
Compound name
2-oxoethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

1498
Patents

102.03169 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 103.03897 115.4
[M+Na]+ 125.02091 123.9
[M-H]- 101.02441 116.2
[M+NH4]+ 120.06551 138.7
[M+K]+ 140.99485 124.9
[M+H-H2O]+ 85.028950 111.4
[M+HCOO]- 147.02989 140.1
[M+CH3COO]- 161.04554 165.4
[M+Na-2H]- 123.00636 122.5
[M]+ 102.03114 118.2
[M]- 102.03224 118.2
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