CID 9548007

Bto-1

Structural Information

Molecular Formula
C9H4N4O4S
SMILES
C1=C(C=C(C2=C1[N+](=C(S2)C(=O)N)[O-])[N+](=O)[O-])C#N
InChI
InChI=1S/C9H4N4O4S/c10-3-4-1-5-7(6(2-4)13(16)17)18-9(8(11)14)12(5)15/h1-2H,(H2,11,14)
InChIKey
FKRBAXZAJBBIAJ-UHFFFAOYSA-N
Compound name
5-cyano-7-nitro-3-oxido-1,3-benzothiazol-3-ium-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

33
Patents

263.99533 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.00261 169.1
[M+Na]+ 286.98455 178.9
[M-H]- 262.98805 170.9
[M+NH4]+ 282.02915 182.6
[M+K]+ 302.95849 166.8
[M+H-H2O]+ 246.99259 164.1
[M+HCOO]- 308.99353 183.9
[M+CH3COO]- 323.00918 193.2
[M+Na-2H]- 284.97000 173.2
[M]+ 263.99478 161.9
[M]- 263.99588 161.9
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.