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

21
Patents

170.0306 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.037876 129.9
[M+Na]+ 193.019818 138.5
[M-H]- 169.023324 131.2
[M+NH4]+ 188.064423 150.1
[M+K]+ 208.993758 134.6
[M+H-H2O]+ 153.027860 126.2
[M+HCOO]- 215.028801 146.9
[M+CH3COO]- 229.044451 172.3
[M+Na-2H]- 191.005266 135.7
[M]+ 170.03005142 130.4
[M]- 170.03114858 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