CID 3002849

Chembl435859

Structural Information

Molecular Formula
C12H10BN3OS
SMILES
B1(C2=CC=CC=C2NC(=S)N1C3=CN=CC=C3)O
InChI
InChI=1S/C12H10BN3OS/c17-13-10-5-1-2-6-11(10)15-12(18)16(13)9-4-3-7-14-8-9/h1-8,17H,(H,15,18)
InChIKey
AXKUPHLFUUVGJM-UHFFFAOYSA-N
Compound name
1-hydroxy-2-pyridin-3-yl-4H-2,4,1-benzodiazaborinine-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

255.06377 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.07105 153.8
[M+Na]+ 278.05299 163.1
[M-H]- 254.05649 154.9
[M+NH4]+ 273.09759 167.1
[M+K]+ 294.02693 155.8
[M+H-H2O]+ 238.06103 145.9
[M+HCOO]- 300.06197 164.2
[M+CH3COO]- 314.07762 164.1
[M+Na-2H]- 276.03844 158.2
[M]+ 255.06322 150.7
[M]- 255.06432 150.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.