CID 10866980

1073-39-8

Structural Information

Molecular Formula
C8H7Br
SMILES
C1CC2=C1C=CC(=C2)Br
InChI
InChI=1S/C8H7Br/c9-8-4-3-6-1-2-7(6)5-8/h3-5H,1-2H2
InChIKey
GMHHTGYHERDNLO-UHFFFAOYSA-N
Compound name
3-bromobicyclo[4.2.0]octa-1(6),2,4-triene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

817
Patents

181.97311 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.98039 119.3
[M+Na]+ 204.96233 131.1
[M-H]- 180.96583 126.9
[M+NH4]+ 200.00693 138.2
[M+K]+ 220.93627 123.7
[M+H-H2O]+ 164.97037 116.3
[M+HCOO]- 226.97131 140.3
[M+CH3COO]- 240.98696 183.3
[M+Na-2H]- 202.94778 130.4
[M]+ 181.97256 145.4
[M]- 181.97366 145.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe