CID 124707529

1588769-41-8

Structural Information

Molecular Formula
C6H6BN3O2
SMILES
B(C1=CN2C=NN=C2C=C1)(O)O
InChI
InChI=1S/C6H6BN3O2/c11-7(12)5-1-2-6-9-8-4-10(6)3-5/h1-4,11-12H
InChIKey
LNJFEDPCIDRFNQ-UHFFFAOYSA-N
Compound name
[1,2,4]triazolo[4,3-a]pyridin-6-ylboronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

163.05531 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.06259 128.7
[M+Na]+ 186.04453 139.2
[M-H]- 162.04803 127.6
[M+NH4]+ 181.08913 147.1
[M+K]+ 202.01847 136.4
[M+H-H2O]+ 146.05257 121.7
[M+HCOO]- 208.05351 148.7
[M+CH3COO]- 222.06916 142.0
[M+Na-2H]- 184.02998 136.9
[M]+ 163.05476 129.4
[M]- 163.05586 129.4
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