CID 2779362

Methyl 2-chloro-4,4-dimethyl-3-oxopentanoate

Structural Information

Molecular Formula
C8H13ClO3
SMILES
CC(C)(C)C(=O)C(C(=O)OC)Cl
InChI
InChI=1S/C8H13ClO3/c1-8(2,3)6(10)5(9)7(11)12-4/h5H,1-4H3
InChIKey
NGRPVOKPBYTXLT-UHFFFAOYSA-N
Compound name
methyl 2-chloro-4,4-dimethyl-3-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
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 139.6
[M+Na]+ 215.04455 149.0
[M+NH4]+ 210.08915 146.1
[M+K]+ 231.01849 145.9
[M-H]- 191.04805 136.9
[M+Na-2H]- 213.03000 141.7
[M]+ 192.05478 140.2
[M]- 192.05588 140.2
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