CID 568591

21120-91-2

Structural Information

Molecular Formula
C8H7Br
SMILES
C1C(C2=CC=CC=C21)Br
InChI
InChI=1S/C8H7Br/c9-8-5-6-3-1-2-4-7(6)8/h1-4,8H,5H2
InChIKey
AYNXHFRDABNHRX-UHFFFAOYSA-N
Compound name
7-bromobicyclo[4.2.0]octa-1,3,5-triene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

331
Patents

181.97311 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.98039 123.2
[M+Na]+ 204.96233 124.4
[M+NH4]+ 200.00693 126.9
[M+K]+ 220.93627 125.1
[M-H]- 180.96583 122.7
[M+Na-2H]- 202.94778 126.2
[M]+ 181.97256 121.2
[M]- 181.97366 121.2
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