CID 44119669

(isoquinolin-6-yl)boronic acid

Structural Information

Molecular Formula
C9H8BNO2
SMILES
B(C1=CC2=C(C=C1)C=NC=C2)(O)O
InChI
InChI=1S/C9H8BNO2/c12-10(13)9-2-1-8-6-11-4-3-7(8)5-9/h1-6,12-13H
InChIKey
OBUOMTRFSCUDKS-UHFFFAOYSA-N
Compound name
isoquinolin-6-ylboronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

195
Patents

173.0648 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.07208 132.5
[M+Na]+ 196.05402 140.8
[M-H]- 172.05752 133.4
[M+NH4]+ 191.09862 151.2
[M+K]+ 212.02796 137.6
[M+H-H2O]+ 156.06206 126.4
[M+HCOO]- 218.06300 151.9
[M+CH3COO]- 232.07865 174.7
[M+Na-2H]- 194.03947 141.0
[M]+ 173.06425 131.0
[M]- 173.06535 131.0
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