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]+ 220.01753 141.0
[M+Na]+ 241.99947 155.7
[M-H]- 218.00297 143.1
[M+NH4]+ 237.04407 160.0
[M+K]+ 257.97341 150.1
[M+H-H2O]+ 202.00751 134.9
[M+HCOO]- 264.00845 158.0
[M+CH3COO]- 278.02410 155.0
[M+Na-2H]- 239.98492 148.0
[M]+ 219.00970 145.7
[M]- 219.01080 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.