CID 86572691

1-(3-nitrophenyl)-4-isonicotinoylthiosemicarbazide

Structural Information

Molecular Formula
C13H11N5O3S
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])NC(=S)NNC(=O)C2=CC=NC=C2
InChI
InChI=1S/C13H11N5O3S/c19-12(9-4-6-14-7-5-9)16-17-13(22)15-10-2-1-3-11(8-10)18(20)21/h1-8H,(H,16,19)(H2,15,17,22)
InChIKey
HHHVISVDLTUKSD-UHFFFAOYSA-N
Compound name
1-(3-nitrophenyl)-3-(pyridine-4-carbonylamino)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

317.05826 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.06554 163.7
[M+Na]+ 340.04748 167.0
[M-H]- 316.05098 168.7
[M+NH4]+ 335.09208 174.5
[M+K]+ 356.02142 158.5
[M+H-H2O]+ 300.05552 158.8
[M+HCOO]- 362.05646 184.3
[M+CH3COO]- 376.07211 201.7
[M+Na-2H]- 338.03293 170.6
[M]+ 317.05771 159.7
[M]- 317.05881 159.7
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.