CID 481713

Chembl169287

Structural Information

Molecular Formula

C₁₁H₉BN₄O

SMILES

B1(C2=CC=CC=C2NC(=N1)C3=NC=CN=C3)O

InChI

InChI=1S/C11H9BN4O/c17-12-8-3-1-2-4-9(8)15-11(16-12)10-7-13-5-6-14-10/h1-7,17H,(H,15,16)

InChIKey

QGCBJUIMOSOIQR-UHFFFAOYSA-N

Compound name

1-hydroxy-3-pyrazin-2-yl-4H-2,4,1-benzodiazaborinine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 224.08694 Da
Monoisotopic Mass: None
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	225.09422	149.4
[M+Na]+	247.07616	158.4
[M-H]-	223.07966	149.0
[M+NH4]+	242.12076	161.5
[M+K]+	263.05010	152.1
[M+H-H2O]+	207.08420	139.5
[M+HCOO]-	269.08514	164.5
[M+CH3COO]-	283.10079	159.7
[M+Na-2H]-	245.06161	158.6
[M]+	224.08639	145.6
[M]-	224.08749	145.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.