CID 15579855

Methyl 3-bromobicyclo[1.1.1]pentane-1-carboxylate

Structural Information

Molecular Formula
C7H9BrO2
SMILES
COC(=O)C12CC(C1)(C2)Br
InChI
InChI=1S/C7H9BrO2/c1-10-5(9)6-2-7(8,3-6)4-6/h2-4H2,1H3
InChIKey
UOHVTCOIYSLTIZ-UHFFFAOYSA-N
Compound name
methyl 3-bromobicyclo[1.1.1]pentane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

203.97859 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.98587 133.8
[M+Na]+ 226.96781 141.0
[M-H]- 202.97131 139.4
[M+NH4]+ 222.01241 142.7
[M+K]+ 242.94175 140.5
[M+H-H2O]+ 186.97585 127.3
[M+HCOO]- 248.97679 146.2
[M+CH3COO]- 262.99244 209.2
[M+Na-2H]- 224.95326 143.1
[M]+ 203.97804 171.5
[M]- 203.97914 171.5
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

patents stripe