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

42
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 137.4
[M+Na]+ 215.04455 145.2
[M-H]- 191.04805 138.2
[M+NH4]+ 210.08915 158.2
[M+K]+ 231.01849 144.3
[M+H-H2O]+ 175.05259 134.6
[M+HCOO]- 237.05353 153.0
[M+CH3COO]- 251.06918 182.7
[M+Na-2H]- 213.03000 140.5
[M]+ 192.05478 141.9
[M]- 192.05588 141.9
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