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

184
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

literature stripe

Patent stripe

patents stripe