CID 523716

Tert-butyl 3-chloropropanoate

Structural Information

Molecular Formula
C7H13ClO2
SMILES
CC(C)(C)OC(=O)CCCl
InChI
InChI=1S/C7H13ClO2/c1-7(2,3)10-6(9)4-5-8/h4-5H2,1-3H3
InChIKey
PGULCJLBEJUCRO-UHFFFAOYSA-N
Compound name
tert-butyl 3-chloropropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

174
Patents

164.06041 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.06769 133.2
[M+Na]+ 187.04963 141.6
[M-H]- 163.05313 133.9
[M+NH4]+ 182.09423 155.3
[M+K]+ 203.02357 140.1
[M+H-H2O]+ 147.05767 130.4
[M+HCOO]- 209.05861 150.5
[M+CH3COO]- 223.07426 176.9
[M+Na-2H]- 185.03508 139.0
[M]+ 164.05986 137.7
[M]- 164.06096 137.7
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