CID 89734

2-methoxyethyl 3-oxobutanoate

Structural Information

Molecular Formula
C7H12O4
SMILES
CC(=O)CC(=O)OCCOC
InChI
InChI=1S/C7H12O4/c1-6(8)5-7(9)11-4-3-10-2/h3-5H2,1-2H3
InChIKey
PLHCSZRZWOWUBW-UHFFFAOYSA-N
Compound name
2-methoxyethyl 3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1427
Patents

160.07356 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.080836 132.5
[M+Na]+ 183.062778 139.5
[M-H]- 159.066284 132.8
[M+NH4]+ 178.107383 153.3
[M+K]+ 199.036718 140.6
[M+H-H2O]+ 143.070820 127.6
[M+HCOO]- 205.071761 155.4
[M+CH3COO]- 219.087411 177.3
[M+Na-2H]- 181.048226 136.7
[M]+ 160.07301142 137.3
[M]- 160.07410858 137.3
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