CID 10797430

Ethyl 4-chloro-2,2-dimethylbutanoate

Structural Information

Molecular Formula
C8H15ClO2
SMILES
CCOC(=O)C(C)(C)CCCl
InChI
InChI=1S/C8H15ClO2/c1-4-11-7(10)8(2,3)5-6-9/h4-6H2,1-3H3
InChIKey
NTPXZPHIALBTDR-UHFFFAOYSA-N
Compound name
ethyl 4-chloro-2,2-dimethylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

178.07605 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.08333 137.8
[M+Na]+ 201.06527 145.7
[M-H]- 177.06877 138.3
[M+NH4]+ 196.10987 159.2
[M+K]+ 217.03921 143.9
[M+H-H2O]+ 161.07331 134.7
[M+HCOO]- 223.07425 154.7
[M+CH3COO]- 237.08990 180.6
[M+Na-2H]- 199.05072 143.0
[M]+ 178.07550 142.8
[M]- 178.07660 142.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe