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 157.5
[M+Na]+ 297.00527 169.2
[M-H]- 273.00877 163.7
[M+NH4]+ 292.04987 174.2
[M+K]+ 312.97921 160.5
[M+H-H2O]+ 257.01331 154.6
[M+HCOO]- 319.01425 178.4
[M+CH3COO]- 333.02990 187.0
[M+Na-2H]- 294.99072 162.7
[M]+ 274.01550 160.3
[M]- 274.01660 160.3
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.