CID 44118569

3-(chloromethyl)benzeneboronic acid

Structural Information

Molecular Formula
C7H8BClO2
SMILES
B(C1=CC(=CC=C1)CCl)(O)O
InChI
InChI=1S/C7H8BClO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4,10-11H,5H2
InChIKey
JUDDUYGFBWZTTB-UHFFFAOYSA-N
Compound name
[3-(chloromethyl)phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

170.0306 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.03788 129.9
[M+Na]+ 193.01982 138.5
[M-H]- 169.02332 131.2
[M+NH4]+ 188.06442 150.1
[M+K]+ 208.99376 134.6
[M+H-H2O]+ 153.02786 126.2
[M+HCOO]- 215.02880 146.9
[M+CH3COO]- 229.04445 172.3
[M+Na-2H]- 191.00527 135.7
[M]+ 170.03005 130.4
[M]- 170.03115 130.4
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