CID 5388226

Nsc633925

Structural Information

Molecular Formula
C16H9N5O3S
SMILES
C1=CC=C(C(=C1)/C=C\2/C(=O)N3C(=NN=C3S2)C4=CN=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C16H9N5O3S/c22-15-13(8-10-4-1-2-6-12(10)21(23)24)25-16-19-18-14(20(15)16)11-5-3-7-17-9-11/h1-9H/b13-8-
InChIKey
FSRJYDVLVFHNDO-JYRVWZFOSA-N
Compound name
(6Z)-6-[(2-nitrophenyl)methylidene]-3-pyridin-3-yl-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.0426 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.04988 178.4
[M+Na]+ 374.03182 189.6
[M-H]- 350.03532 186.7
[M+NH4]+ 369.07642 190.3
[M+K]+ 390.00576 179.1
[M+H-H2O]+ 334.03986 173.7
[M+HCOO]- 396.04080 197.5
[M+CH3COO]- 410.05645 202.1
[M+Na-2H]- 372.01727 182.8
[M]+ 351.04205 181.1
[M]- 351.04315 181.1
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.