CID 2795580

Butanoic acid, 4-chloro-3-oxo-, 1-methylethyl ester

Structural Information

Molecular Formula
C7H11ClO3
SMILES
CC(C)OC(=O)CC(=O)CCl
InChI
InChI=1S/C7H11ClO3/c1-5(2)11-7(10)3-6(9)4-8/h5H,3-4H2,1-2H3
InChIKey
GSNGPDOWIOPXDR-UHFFFAOYSA-N
Compound name
propan-2-yl 4-chloro-3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

67
Patents

178.03967 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.04695 134.2
[M+Na]+ 201.02889 141.9
[M-H]- 177.03239 134.7
[M+NH4]+ 196.07349 155.3
[M+K]+ 217.00283 140.8
[M+H-H2O]+ 161.03693 130.8
[M+HCOO]- 223.03787 151.6
[M+CH3COO]- 237.05352 180.1
[M+Na-2H]- 199.01434 136.9
[M]+ 178.03912 138.8
[M]- 178.04022 138.8
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