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

155
Patents

192.05533 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.062606 138.4
[M+Na]+ 215.044548 145.5
[M-H]- 191.048054 138.8
[M+NH4]+ 210.089153 158.8
[M+K]+ 231.018488 144.5
[M+H-H2O]+ 175.052590 135.0
[M+HCOO]- 237.053531 154.5
[M+CH3COO]- 251.069181 184.0
[M+Na-2H]- 213.029996 139.4
[M]+ 192.05478142 142.8
[M]- 192.05587858 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