CID 14044595

Methyl 5-bromobicyclo[3.1.1]heptane-1-carboxylate

Structural Information

Molecular Formula
C9H13BrO2
SMILES
COC(=O)C12CCCC(C1)(C2)Br
InChI
InChI=1S/C9H13BrO2/c1-12-7(11)8-3-2-4-9(10,5-8)6-8/h2-6H2,1H3
InChIKey
ZPZYODAUWUVDNI-UHFFFAOYSA-N
Compound name
methyl 5-bromobicyclo[3.1.1]heptane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.00989 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.01717 148.1
[M+Na]+ 254.99911 156.6
[M-H]- 231.00261 150.3
[M+NH4]+ 250.04371 170.8
[M+K]+ 270.97305 150.3
[M+H-H2O]+ 215.00715 146.8
[M+HCOO]- 277.00809 159.6
[M+CH3COO]- 291.02374 192.4
[M+Na-2H]- 252.98456 160.0
[M]+ 232.00934 176.5
[M]- 232.01044 176.5
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.