CID 118544

Butanoic acid, 3-oxo-, 2-hydroxyethyl ester

Structural Information

Molecular Formula
C6H10O4
SMILES
CC(=O)CC(=O)OCCO
InChI
InChI=1S/C6H10O4/c1-5(8)4-6(9)10-3-2-7/h7H,2-4H2,1H3
InChIKey
HBVWZQCLPFPSCF-UHFFFAOYSA-N
Compound name
2-hydroxyethyl 3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

485
Patents

146.0579 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.065176 128.7
[M+Na]+ 169.047118 135.7
[M-H]- 145.050624 127.8
[M+NH4]+ 164.091723 149.4
[M+K]+ 185.021058 136.2
[M+H-H2O]+ 129.055160 124.3
[M+HCOO]- 191.056101 150.5
[M+CH3COO]- 205.071751 171.7
[M+Na-2H]- 167.032566 132.9
[M]+ 146.05735142 131.2
[M]- 146.05844858 131.2
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