CID 3552384

2-bromo-1,3,2-benzodioxaborole

Structural Information

Molecular Formula
C6H4BBrO2
SMILES
B1(OC2=CC=CC=C2O1)Br
InChI
InChI=1S/C6H4BBrO2/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H
InChIKey
SAILTPCYIYNOEL-UHFFFAOYSA-N
Compound name
2-bromo-1,3,2-benzodioxaborole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

376
Patents

197.94878 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.95606 132.1
[M+Na]+ 220.93800 144.9
[M-H]- 196.94150 140.8
[M+NH4]+ 215.98260 155.3
[M+K]+ 236.91194 137.6
[M+H-H2O]+ 180.94604 133.8
[M+HCOO]- 242.94698 152.8
[M+CH3COO]- 256.96263 149.0
[M+Na-2H]- 218.92345 142.7
[M]+ 197.94823 152.3
[M]- 197.94933 152.3
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