CID 11819607

Methyl 5-chloro-4-oxohexanoate

Structural Information

Molecular Formula
C7H11ClO3
SMILES
CC(C(=O)CCC(=O)OC)Cl
InChI
InChI=1S/C7H11ClO3/c1-5(8)6(9)3-4-7(10)11-2/h5H,3-4H2,1-2H3
InChIKey
SWNOBSIHUWZFLM-UHFFFAOYSA-N
Compound name
methyl 5-chloro-4-oxohexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

178.03967 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.04695 134.9
[M+Na]+ 201.02889 144.8
[M+NH4]+ 196.07349 141.8
[M+K]+ 217.00283 140.7
[M-H]- 177.03239 132.9
[M+Na-2H]- 199.01434 137.3
[M]+ 178.03912 135.7
[M]- 178.04022 135.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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