CID 24846834

Brn 5588422

Structural Information

Molecular Formula
C11H6N4O3S
SMILES
C1=CC(=CC=C1/C=C/2\C(=O)N3C=NN=C3S2)[N+](=O)[O-]
InChI
InChI=1S/C11H6N4O3S/c16-10-9(19-11-13-12-6-14(10)11)5-7-1-3-8(4-2-7)15(17)18/h1-6H/b9-5+
InChIKey
RKOIREROCFTAPP-WEVVVXLNSA-N
Compound name
(6E)-6-[(4-nitrophenyl)methylidene]-[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

274.01605 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.02333 154.4
[M+Na]+ 297.00527 168.6
[M+NH4]+ 292.04987 161.6
[M+K]+ 312.97921 166.7
[M-H]- 273.00877 157.4
[M+Na-2H]- 294.99072 160.8
[M]+ 274.01550 157.5
[M]- 274.01660 157.5
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.