CID 11137921

Methyl 2-(s)-acetoxy-3-carboxypropanoate

Structural Information

Molecular Formula
C7H10O6
SMILES
CC(=O)O[C@@H](CC(=O)O)C(=O)OC
InChI
InChI=1S/C7H10O6/c1-4(8)13-5(3-6(9)10)7(11)12-2/h5H,3H2,1-2H3,(H,9,10)/t5-/m0/s1
InChIKey
DQUIKZDAUFIOEL-YFKPBYRVSA-N
Compound name
(3S)-3-acetyloxy-4-methoxy-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

190.04774 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.05502 136.5
[M+Na]+ 213.03696 142.8
[M-H]- 189.04046 135.5
[M+NH4]+ 208.08156 155.1
[M+K]+ 229.01090 144.5
[M+H-H2O]+ 173.04500 131.7
[M+HCOO]- 235.04594 156.6
[M+CH3COO]- 249.06159 179.3
[M+Na-2H]- 211.02241 137.9
[M]+ 190.04719 140.2
[M]- 190.04829 140.2
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