CID 9578955

Nsc668314

Structural Information

Molecular Formula
C13H11N5O2S
SMILES
C1=CC=NC(=C1)/C=N/NC(=S)NC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H11N5O2S/c19-18(20)12-6-4-10(5-7-12)16-13(21)17-15-9-11-3-1-2-8-14-11/h1-9H,(H2,16,17,21)/b15-9+
InChIKey
ITCJEWZMHCQHQA-OQLLNIDSSA-N
Compound name
1-(4-nitrophenyl)-3-[(E)-pyridin-2-ylmethylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

301.06335 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.070626 161.3
[M+Na]+ 324.052568 165.7
[M-H]- 300.056074 167.7
[M+NH4]+ 319.097173 173.7
[M+K]+ 340.026508 156.8
[M+H-H2O]+ 284.060610 156.2
[M+HCOO]- 346.061551 184.2
[M+CH3COO]- 360.077201 202.0
[M+Na-2H]- 322.038016 169.2
[M]+ 301.06280142 158.5
[M]- 301.06389858 158.5
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

No patent data available for this compound.