CID 165469298

Tert-butyl2-bromooctanoate

Structural Information

Molecular Formula
C12H23BrO2
SMILES
CCCCCCC(C(=O)OC(C)(C)C)Br
InChI
InChI=1S/C12H23BrO2/c1-5-6-7-8-9-10(13)11(14)15-12(2,3)4/h10H,5-9H2,1-4H3
InChIKey
ZZBQERLVXBSMGJ-UHFFFAOYSA-N
Compound name
tert-butyl 2-bromooctanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.08813 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.09541 159.1
[M+Na]+ 301.07735 158.8
[M+NH4]+ 296.12195 162.1
[M+K]+ 317.05129 159.9
[M-H]- 277.08085 156.1
[M+Na-2H]- 299.06280 158.1
[M]+ 278.08758 156.9
[M]- 278.08868 156.9
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.