CID 165985085

2287195-40-6

Structural Information

Molecular Formula

C₉H₉BN₄O₂

SMILES

B1(C2=C(CO1)C=CC(=C2)CC3=NNN=N3)O

InChI

InChI=1S/C9H9BN4O2/c15-10-8-3-6(1-2-7(8)5-16-10)4-9-11-13-14-12-9/h1-3,15H,4-5H2,(H,11,12,13,14)

InChIKey

QFLVELBCMXSVKP-UHFFFAOYSA-N

Compound name

5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]-2H-tetrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 216.08185 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]+	217.089126	143.5
[M+Na]+	239.071068	153.1
[M-H]-	215.074574	144.7
[M+NH4]+	234.115673	158.5
[M+K]+	255.045008	150.1
[M+H-H2O]+	199.079110	135.2
[M+HCOO]-	261.080051	160.5
[M+CH3COO]-	275.095701	155.4
[M+Na-2H]-	237.056516	148.0
[M]+	216.08130142	142.9
[M]-	216.08239858	142.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.