CID 23597419

Isoquinoline-7-boronic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

343
Patents

173.0648 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.072076 132.5
[M+Na]+ 196.054018 140.8
[M-H]- 172.057524 133.4
[M+NH4]+ 191.098623 151.2
[M+K]+ 212.027958 137.6
[M+H-H2O]+ 156.062060 126.4
[M+HCOO]- 218.063001 151.9
[M+CH3COO]- 232.078651 174.7
[M+Na-2H]- 194.039466 141.0
[M]+ 173.06425142 131.0
[M]- 173.06534858 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