CID 12481506

70509-96-5

Structural Information

Molecular Formula
C9H9BrO2
SMILES
COC(=O)C1=C(C2CC1C=C2)Br
InChI
InChI=1S/C9H9BrO2/c1-12-9(11)7-5-2-3-6(4-5)8(7)10/h2-3,5-6H,4H2,1H3
InChIKey
ILRLFVDWGLNVIH-UHFFFAOYSA-N
Compound name
methyl 3-bromobicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

227.97859 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.985866 148.2
[M+Na]+ 250.967808 161.3
[M-H]- 226.971314 154.7
[M+NH4]+ 246.012413 175.1
[M+K]+ 266.941748 151.4
[M+H-H2O]+ 210.975850 150.0
[M+HCOO]- 272.976791 169.5
[M+CH3COO]- 286.992441 186.6
[M+Na-2H]- 248.953256 152.7
[M]+ 227.97804142 169.1
[M]- 227.97913858 169.1
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