CID 9877606

Ethyl 2-chloro-4-methyl-3-oxopentanoate

Structural Information

Molecular Formula
C8H13ClO3
SMILES
CCOC(=O)C(C(=O)C(C)C)Cl
InChI
InChI=1S/C8H13ClO3/c1-4-12-8(11)6(9)7(10)5(2)3/h5-6H,4H2,1-3H3
InChIKey
AUWPEXCKPSIEIX-UHFFFAOYSA-N
Compound name
ethyl 2-chloro-4-methyl-3-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

160
Patents

192.05533 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.06261 138.4
[M+Na]+ 215.04455 145.5
[M-H]- 191.04805 138.8
[M+NH4]+ 210.08915 158.8
[M+K]+ 231.01849 144.5
[M+H-H2O]+ 175.05259 135.0
[M+HCOO]- 237.05353 154.5
[M+CH3COO]- 251.06918 184.0
[M+Na-2H]- 213.03000 139.4
[M]+ 192.05478 142.8
[M]- 192.05588 142.8
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