CID 108915

Butyl 2-bromo-2-methylpropanoate

Structural Information

Molecular Formula
C8H15BrO2
SMILES
CCCCOC(=O)C(C)(C)Br
InChI
InChI=1S/C8H15BrO2/c1-4-5-6-11-7(10)8(2,3)9/h4-6H2,1-3H3
InChIKey
BOWQDFRKKXVCCI-UHFFFAOYSA-N
Compound name
butyl 2-bromo-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

168
Patents

222.02554 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.03282 144.1
[M+Na]+ 245.01476 154.6
[M-H]- 221.01826 147.1
[M+NH4]+ 240.05936 166.3
[M+K]+ 260.98870 145.0
[M+H-H2O]+ 205.02280 145.0
[M+HCOO]- 267.02374 163.0
[M+CH3COO]- 281.03939 187.0
[M+Na-2H]- 243.00021 150.5
[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