CID 3018025

Butanoic acid, 2-chloro-3-oxo-, 1-methylethyl ester

Structural Information

Molecular Formula
C7H11ClO3
SMILES
CC(C)OC(=O)C(C(=O)C)Cl
InChI
InChI=1S/C7H11ClO3/c1-4(2)11-7(10)6(8)5(3)9/h4,6H,1-3H3
InChIKey
XHUMMHPAJGZLFR-UHFFFAOYSA-N
Compound name
propan-2-yl 2-chloro-3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

178.03967 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.046946 133.6
[M+Na]+ 201.028888 141.1
[M-H]- 177.032394 134.2
[M+NH4]+ 196.073493 154.6
[M+K]+ 217.002828 140.4
[M+H-H2O]+ 161.036930 130.3
[M+HCOO]- 223.037871 150.0
[M+CH3COO]- 237.053521 181.0
[M+Na-2H]- 199.014336 135.1
[M]+ 178.03912142 137.6
[M]- 178.04021858 137.6
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