CID 16217768

849062-25-5

Structural Information

Molecular Formula
C13H11BBrClO3
SMILES
B(C1=CC(=C(C=C1)OCC2=CC(=CC=C2)Br)Cl)(O)O
InChI
InChI=1S/C13H11BBrClO3/c15-11-3-1-2-9(6-11)8-19-13-5-4-10(14(17)18)7-12(13)16/h1-7,17-18H,8H2
InChIKey
HKBRUUCYKMOURT-UHFFFAOYSA-N
Compound name
[4-[(3-bromophenyl)methoxy]-3-chlorophenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

339.96732 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.97460 163.5
[M+Na]+ 362.95654 175.1
[M-H]- 338.96004 170.3
[M+NH4]+ 358.00114 180.5
[M+K]+ 378.93048 161.7
[M+H-H2O]+ 322.96458 163.6
[M+HCOO]- 384.96552 177.7
[M+CH3COO]- 398.98117 199.8
[M+Na-2H]- 360.94199 168.0
[M]+ 339.96677 184.3
[M]- 339.96787 184.3
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