CID 53421273

Ethyl 5-chloro-3,3-dimethylpentanoate

Structural Information

Molecular Formula
C9H17ClO2
SMILES
CCOC(=O)CC(C)(C)CCCl
InChI
InChI=1S/C9H17ClO2/c1-4-12-8(11)7-9(2,3)5-6-10/h4-7H2,1-3H3
InChIKey
ZDPWQLGEPYDHGV-UHFFFAOYSA-N
Compound name
ethyl 5-chloro-3,3-dimethylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

192.0917 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.09898 142.6
[M+Na]+ 215.08092 150.0
[M-H]- 191.08442 142.8
[M+NH4]+ 210.12552 163.4
[M+K]+ 231.05486 148.0
[M+H-H2O]+ 175.08896 139.2
[M+HCOO]- 237.08990 159.2
[M+CH3COO]- 251.10555 183.6
[M+Na-2H]- 213.06637 147.2
[M]+ 192.09115 147.9
[M]- 192.09225 147.9
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

No patent data available for this compound.