CID 16217771

849062-27-7

Structural Information

Molecular Formula
C13H11BBr2O3
SMILES
B(C1=C(C(=CC=C1)Br)OCC2=CC(=CC=C2)Br)(O)O
InChI
InChI=1S/C13H11BBr2O3/c15-10-4-1-3-9(7-10)8-19-13-11(14(17)18)5-2-6-12(13)16/h1-7,17-18H,8H2
InChIKey
JWOHGYXQGYSJMX-UHFFFAOYSA-N
Compound name
[3-bromo-2-[(3-bromophenyl)methoxy]phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

383.9168 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.92408 161.4
[M+Na]+ 406.90602 170.3
[M-H]- 382.90952 168.2
[M+NH4]+ 401.95062 176.4
[M+K]+ 422.87996 154.9
[M+H-H2O]+ 366.91406 168.6
[M+HCOO]- 428.91500 174.8
[M+CH3COO]- 442.93065 211.5
[M+Na-2H]- 404.89147 165.8
[M]+ 383.91625 195.2
[M]- 383.91735 195.2
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