CID 2757253

Tert-butyl 4-bromobutanoate

Structural Information

Molecular Formula
C8H15BrO2
SMILES
CC(C)(C)OC(=O)CCCBr
InChI
InChI=1S/C8H15BrO2/c1-8(2,3)11-7(10)5-4-6-9/h4-6H2,1-3H3
InChIKey
HJEZRYIJNHAIGY-UHFFFAOYSA-N
Compound name
tert-butyl 4-bromobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1710
Patents

222.02554 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.03282 144.2
[M+Na]+ 245.01476 154.8
[M-H]- 221.01826 147.3
[M+NH4]+ 240.05936 166.5
[M+K]+ 260.98870 145.2
[M+H-H2O]+ 205.02280 145.2
[M+HCOO]- 267.02374 163.1
[M+CH3COO]- 281.03939 186.4
[M+Na-2H]- 243.00021 150.7
[M]+ 222.02499 165.3
[M]- 222.02609 165.3
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