CID 364995

Nsc631904

Structural Information

Molecular Formula
C9H5N3O2S
SMILES
C1=CC=C2C(=C1)C(=O)N3C(=NC(=O)N3)S2
InChI
InChI=1S/C9H5N3O2S/c13-7-5-3-1-2-4-6(5)15-9-10-8(14)11-12(7)9/h1-4H,(H,11,14)
InChIKey
QKALGVKFVXPPBY-UHFFFAOYSA-N
Compound name
1H-[1,2,4]triazolo[5,1-b][1,3]benzothiazine-2,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

219.01025 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.017526 141.0
[M+Na]+ 241.999468 155.7
[M-H]- 218.002974 143.1
[M+NH4]+ 237.044073 160.0
[M+K]+ 257.973408 150.1
[M+H-H2O]+ 202.007510 134.9
[M+HCOO]- 264.008451 158.0
[M+CH3COO]- 278.024101 155.0
[M+Na-2H]- 239.984916 148.0
[M]+ 219.00970142 145.7
[M]- 219.01079858 145.7
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.