CID 78881

Ethyl 5-chloro-5-oxovalerate

Structural Information

Molecular Formula
C7H11ClO3
SMILES
CCOC(=O)CCCC(=O)Cl
InChI
InChI=1S/C7H11ClO3/c1-2-11-7(10)5-3-4-6(8)9/h2-5H2,1H3
InChIKey
KKJAQUGGQMCNJY-UHFFFAOYSA-N
Compound name
ethyl 5-chloro-5-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

209
Patents

178.03967 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.04695 134.6
[M+Na]+ 201.02889 142.4
[M-H]- 177.03239 134.9
[M+NH4]+ 196.07349 155.6
[M+K]+ 217.00283 140.9
[M+H-H2O]+ 161.03693 131.0
[M+HCOO]- 223.03787 152.9
[M+CH3COO]- 237.05352 179.2
[M+Na-2H]- 199.01434 138.5
[M]+ 178.03912 139.8
[M]- 178.04022 139.8
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