CID 46738677

1-(3-chlorophenyl)pyrazole-4-boronic acid

Structural Information

Molecular Formula
C9H8BClN2O2
SMILES
B(C1=CN(N=C1)C2=CC(=CC=C2)Cl)(O)O
InChI
InChI=1S/C9H8BClN2O2/c11-8-2-1-3-9(4-8)13-6-7(5-12-13)10(14)15/h1-6,14-15H
InChIKey
QQIIJLJSZUIAKB-UHFFFAOYSA-N
Compound name
[1-(3-chlorophenyl)pyrazol-4-yl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

222.03673 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.04401 143.0
[M+Na]+ 245.02595 152.6
[M-H]- 221.02945 145.0
[M+NH4]+ 240.07055 159.9
[M+K]+ 260.99989 147.7
[M+H-H2O]+ 205.03399 136.1
[M+HCOO]- 267.03493 158.7
[M+CH3COO]- 281.05058 180.6
[M+Na-2H]- 243.01140 146.8
[M]+ 222.03618 143.7
[M]- 222.03728 143.7
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