CID 53217284

4-bromomethyl-2-chlorophenylboronic acid, pinacol ester

Structural Information

Molecular Formula
C13H17BBrClO2
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=C(C=C2)CBr)Cl
InChI
InChI=1S/C13H17BBrClO2/c1-12(2)13(3,4)18-14(17-12)10-6-5-9(8-15)7-11(10)16/h5-7H,8H2,1-4H3
InChIKey
RFXSZNZSFDRTPC-UHFFFAOYSA-N
Compound name
2-[4-(bromomethyl)-2-chlorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

330.01935 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.02663 161.6
[M+Na]+ 353.00857 175.7
[M-H]- 329.01207 172.8
[M+NH4]+ 348.05317 184.2
[M+K]+ 368.98251 165.5
[M+H-H2O]+ 313.01661 164.4
[M+HCOO]- 375.01755 176.0
[M+CH3COO]- 389.03320 202.8
[M+Na-2H]- 350.99402 167.7
[M]+ 330.01880 185.5
[M]- 330.01990 185.5
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