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

17
Patents

227.97859 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.98587 148.2
[M+Na]+ 250.96781 149.1
[M+NH4]+ 246.01241 153.3
[M+K]+ 266.94175 152.3
[M-H]- 226.97131 146.9
[M+Na-2H]- 248.95326 147.2
[M]+ 227.97804 146.5
[M]- 227.97914 146.5
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