CID 364994

Nsc631903

Structural Information

Molecular Formula
C9H6N4OS
SMILES
C1=CC=C2C(=C1)C(=O)N3C(=NC(=N3)N)S2
InChI
InChI=1S/C9H6N4OS/c10-8-11-9-13(12-8)7(14)5-3-1-2-4-6(5)15-9/h1-4H,(H2,10,12)
InChIKey
MLXRPDFCWNYDPJ-UHFFFAOYSA-N
Compound name
2-amino-[1,2,4]triazolo[5,1-b][1,3]benzothiazin-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.02623 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.03351 141.1
[M+Na]+ 241.01545 155.3
[M-H]- 217.01895 144.0
[M+NH4]+ 236.06005 160.4
[M+K]+ 256.98939 150.1
[M+H-H2O]+ 201.02349 134.5
[M+HCOO]- 263.02443 159.6
[M+CH3COO]- 277.04008 155.2
[M+Na-2H]- 239.00090 148.3
[M]+ 218.02568 145.3
[M]- 218.02678 145.3
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

No patent data available for this compound.