CID 79227

3-methylbutyl chloroacetate

Structural Information

Molecular Formula
C7H13ClO2
SMILES
CC(C)CCOC(=O)CCl
InChI
InChI=1S/C7H13ClO2/c1-6(2)3-4-10-7(9)5-8/h6H,3-5H2,1-2H3
InChIKey
UZQBACINTKFBSX-UHFFFAOYSA-N
Compound name
3-methylbutyl 2-chloroacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

164.06041 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.06769 133.5
[M+Na]+ 187.04963 141.1
[M-H]- 163.05313 133.8
[M+NH4]+ 182.09423 155.3
[M+K]+ 203.02357 139.6
[M+H-H2O]+ 147.05767 130.0
[M+HCOO]- 209.05861 151.3
[M+CH3COO]- 223.07426 178.2
[M+Na-2H]- 185.03508 137.3
[M]+ 164.05986 137.9
[M]- 164.06096 137.9
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