CID 132371400

Rac-methyl (1r,6s,7r)-7-bromobicyclo[4.1.0]heptane-1-carboxylate

Structural Information

Molecular Formula
C9H13BrO2
SMILES
COC(=O)[C@]12CCCC[C@H]1[C@@H]2Br
InChI
InChI=1S/C9H13BrO2/c1-12-8(11)9-5-3-2-4-6(9)7(9)10/h6-7H,2-5H2,1H3/t6-,7-,9+/m0/s1
InChIKey
GYRZVPNVHCGECT-ACLDMZEESA-N
Compound name
methyl (1S,6R,7S)-7-bromobicyclo[4.1.0]heptane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.00989 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.01717 147.1
[M+Na]+ 254.99911 159.3
[M-H]- 231.00261 154.7
[M+NH4]+ 250.04371 166.8
[M+K]+ 270.97305 149.4
[M+H-H2O]+ 215.00715 148.1
[M+HCOO]- 277.00809 164.3
[M+CH3COO]- 291.02374 189.8
[M+Na-2H]- 252.98456 154.1
[M]+ 232.00934 166.5
[M]- 232.01044 166.5
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.