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

23
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 161.3
[M-H]- 226.97131 154.7
[M+NH4]+ 246.01241 175.1
[M+K]+ 266.94175 151.4
[M+H-H2O]+ 210.97585 150.0
[M+HCOO]- 272.97679 169.5
[M+CH3COO]- 286.99244 186.6
[M+Na-2H]- 248.95326 152.7
[M]+ 227.97804 169.1
[M]- 227.97914 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