CID 5017600

(4-chloro-2-methylphenyl)boronic acid

Structural Information

Molecular Formula
C7H8BClO2
SMILES
B(C1=C(C=C(C=C1)Cl)C)(O)O
InChI
InChI=1S/C7H8BClO2/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4,10-11H,1H3
InChIKey
SRXXSLUUAWHGBZ-UHFFFAOYSA-N
Compound name
(4-chloro-2-methylphenyl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

873
Patents

170.0306 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.037876 129.3
[M+Na]+ 193.019818 138.8
[M-H]- 169.023324 130.9
[M+NH4]+ 188.064423 149.8
[M+K]+ 208.993758 135.0
[M+H-H2O]+ 153.027860 125.8
[M+HCOO]- 215.028801 146.3
[M+CH3COO]- 229.044451 173.5
[M+Na-2H]- 191.005266 134.3
[M]+ 170.03005142 130.1
[M]- 170.03114858 130.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe