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]+ 179.083326 137.2
[M+Na]+ 201.065268 145.0
[M-H]- 177.068774 137.9
[M+NH4]+ 196.109873 158.7
[M+K]+ 217.039208 143.7
[M+H-H2O]+ 161.073310 134.3
[M+HCOO]- 223.074251 153.3
[M+CH3COO]- 237.089901 180.8
[M+Na-2H]- 199.050716 141.3
[M]+ 178.07550142 141.5
[M]- 178.07659858 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.