CID 13401317

Methyl 2-chloro-4,4-dimethylpentanoate

Structural Information

Molecular Formula
C8H15ClO2
SMILES
CC(C)(C)CC(C(=O)OC)Cl
InChI
InChI=1S/C8H15ClO2/c1-8(2,3)5-6(9)7(10)11-4/h6H,5H2,1-4H3
InChIKey
VAJZLHNGDFOSGE-UHFFFAOYSA-N
Compound name
methyl 2-chloro-4,4-dimethylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

178.07605 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.08333 137.2
[M+Na]+ 201.06527 145.0
[M-H]- 177.06877 137.9
[M+NH4]+ 196.10987 158.7
[M+K]+ 217.03921 143.7
[M+H-H2O]+ 161.07331 134.3
[M+HCOO]- 223.07425 153.3
[M+CH3COO]- 237.08990 180.8
[M+Na-2H]- 199.05072 141.3
[M]+ 178.07550 141.5
[M]- 178.07660 141.5
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

No patent data available for this compound.