CID 10636360

Tert-butyl 8-bromooctanoate

Structural Information

Molecular Formula
C12H23BrO2
SMILES
CC(C)(C)OC(=O)CCCCCCCBr
InChI
InChI=1S/C12H23BrO2/c1-12(2,3)15-11(14)9-7-5-4-6-8-10-13/h4-10H2,1-3H3
InChIKey
HGJYTBCLFXAZMO-UHFFFAOYSA-N
Compound name
tert-butyl 8-bromooctanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

159
Patents

278.08813 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.09541 162.9
[M+Na]+ 301.07735 171.9
[M-H]- 277.08085 165.3
[M+NH4]+ 296.12195 183.1
[M+K]+ 317.05129 161.3
[M+H-H2O]+ 261.08539 163.0
[M+HCOO]- 323.08633 180.5
[M+CH3COO]- 337.10198 197.6
[M+Na-2H]- 299.06280 167.2
[M]+ 278.08758 185.4
[M]- 278.08868 185.4
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.