CID 167718322

Tert-butyl 5-bromo-3,3-dimethylpentanoate

Structural Information

Molecular Formula
C11H21BrO2
SMILES
CC(C)(C)OC(=O)CC(C)(C)CCBr
InChI
InChI=1S/C11H21BrO2/c1-10(2,3)14-9(13)8-11(4,5)6-7-12/h6-8H2,1-5H3
InChIKey
BSZHVIHSUDKWPQ-UHFFFAOYSA-N
Compound name
tert-butyl 5-bromo-3,3-dimethylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.07248 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.079756 157.9
[M+Na]+ 287.061698 167.7
[M-H]- 263.065204 160.8
[M+NH4]+ 282.106303 178.6
[M+K]+ 303.035638 157.7
[M+H-H2O]+ 247.069740 158.8
[M+HCOO]- 309.070681 174.3
[M+CH3COO]- 323.086331 195.2
[M+Na-2H]- 285.047146 163.5
[M]+ 264.07193142 179.5
[M]- 264.07302858 179.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.