CID 3036760

Bromobenzene-2,3-oxide

Structural Information

Molecular Formula
C6H5BrO
SMILES
C1=CC2C(O2)C(=C1)Br
InChI
InChI=1S/C6H5BrO/c7-4-2-1-3-5-6(4)8-5/h1-3,5-6H
InChIKey
RLBVUCNBWFGERE-UHFFFAOYSA-N
Compound name
2-bromo-7-oxabicyclo[4.1.0]hepta-2,4-diene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

3
Patents

171.95238 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.95966 127.7
[M+Na]+ 194.94160 142.5
[M-H]- 170.94510 136.9
[M+NH4]+ 189.98620 147.1
[M+K]+ 210.91554 133.3
[M+H-H2O]+ 154.94964 128.0
[M+HCOO]- 216.95058 148.7
[M+CH3COO]- 230.96623 144.4
[M+Na-2H]- 192.92705 139.3
[M]+ 171.95183 148.9
[M]- 171.95293 148.9
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