CID 11424094

Ethyl 2-chloro-3-oxohexanoate

Structural Information

Molecular Formula
C8H13ClO3
SMILES
CCCC(=O)C(C(=O)OCC)Cl
InChI
InChI=1S/C8H13ClO3/c1-3-5-6(10)7(9)8(11)12-4-2/h7H,3-5H2,1-2H3
InChIKey
ZGDSIUBFOLFVBP-UHFFFAOYSA-N
Compound name
ethyl 2-chloro-3-oxohexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

106
Patents

192.05533 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.06261 139.3
[M+Na]+ 215.04455 149.0
[M+NH4]+ 210.08915 146.1
[M+K]+ 231.01849 144.7
[M-H]- 191.04805 137.3
[M+Na-2H]- 213.03000 141.5
[M]+ 192.05478 140.1
[M]- 192.05588 140.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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