CID 6400204

Nsc 295419

Structural Information

Molecular Formula
C9H9N7O4S
SMILES
C1=CC(=CC=C1N/N=C/2\C(=NS(=NC2=N)(=O)O)N)[N+](=O)[O-]
InChI
InChI=1S/C9H9N7O4S/c10-8-7(9(11)15-21(19,20)14-8)13-12-5-1-3-6(4-2-5)16(17)18/h1-4,12H,(H4,10,11,14,15,19,20)
InChIKey
SKYZUFZEMIDKLJ-UHFFFAOYSA-N
Compound name
(4E)-1-hydroxy-5-imino-4-[(4-nitrophenyl)hydrazinylidene]-1-oxo-1lambda6-thia-2,6-diazacyclohexa-2,6-dien-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.04367 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.05095 154.9
[M+Na]+ 334.03289 161.7
[M-H]- 310.03639 159.2
[M+NH4]+ 329.07749 166.4
[M+K]+ 350.00683 153.0
[M+H-H2O]+ 294.04093 150.8
[M+HCOO]- 356.04187 176.4
[M+CH3COO]- 370.05752 202.8
[M+Na-2H]- 332.01834 165.1
[M]+ 311.04312 150.5
[M]- 311.04422 150.5
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.