CID 6810304

Nsc667894

Structural Information

Molecular Formula
C13H12N4S
SMILES
C1=CC=C(C=C1)NC(=S)N/N=C/C2=CC=CC=N2
InChI
InChI=1S/C13H12N4S/c18-13(16-11-6-2-1-3-7-11)17-15-10-12-8-4-5-9-14-12/h1-10H,(H2,16,17,18)/b15-10+
InChIKey
JHWPKWSWTSDZLG-XNTDXEJSSA-N
Compound name
1-phenyl-3-[(E)-pyridin-2-ylmethylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

256.07828 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.08556 154.9
[M+Na]+ 279.06750 160.8
[M-H]- 255.07100 161.3
[M+NH4]+ 274.11210 170.3
[M+K]+ 295.04144 155.7
[M+H-H2O]+ 239.07554 145.8
[M+HCOO]- 301.07648 177.0
[M+CH3COO]- 315.09213 199.9
[M+Na-2H]- 277.05295 161.6
[M]+ 256.07773 153.7
[M]- 256.07883 153.7
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.