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

21
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 150.9
[M+Na]+ 286.98455 162.9
[M+NH4]+ 282.02915 154.6
[M+K]+ 302.95849 159.6
[M-H]- 262.98805 146.8
[M+Na-2H]- 284.97000 152.2
[M]+ 263.99478 150.7
[M]- 263.99588 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

patents stripe