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]+ 302.07063 161.3
[M+Na]+ 324.05257 165.7
[M-H]- 300.05607 167.7
[M+NH4]+ 319.09717 173.7
[M+K]+ 340.02651 156.8
[M+H-H2O]+ 284.06061 156.2
[M+HCOO]- 346.06155 184.2
[M+CH3COO]- 360.07720 202.0
[M+Na-2H]- 322.03802 169.2
[M]+ 301.06280 158.5
[M]- 301.06390 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.