CID 17986077

5-bromotricyclo[8.2.1.0,3,8]trideca-3,5,7-trien-13-one

Structural Information

Molecular Formula
C13H13BrO
SMILES
C1CC2CC3=C(CC1C2=O)C=CC(=C3)Br
InChI
InChI=1S/C13H13BrO/c14-12-4-3-8-5-9-1-2-10(13(9)15)6-11(8)7-12/h3-4,7,9-10H,1-2,5-6H2
InChIKey
NSDVBODNBFCXBO-UHFFFAOYSA-N
Compound name
5-bromotricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

264.01498 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.02226 154.4
[M+Na]+ 287.00420 164.8
[M-H]- 263.00770 162.2
[M+NH4]+ 282.04880 177.9
[M+K]+ 302.97814 156.2
[M+H-H2O]+ 247.01224 157.1
[M+HCOO]- 309.01318 171.3
[M+CH3COO]- 323.02883 168.3
[M+Na-2H]- 284.98965 159.9
[M]+ 264.01443 168.1
[M]- 264.01553 168.1
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