CID 9579479

127142-16-9

Structural Information

Molecular Formula
C16H15N7S2
SMILES
C/C(=N\NC(=S)NNC(=S)NC1=CC=C(C=C1)C#N)/C2=CC=CC=N2
InChI
InChI=1S/C16H15N7S2/c1-11(14-4-2-3-9-18-14)20-22-16(25)23-21-15(24)19-13-7-5-12(10-17)6-8-13/h2-9H,1H3,(H2,19,21,24)(H2,22,23,25)/b20-11+
InChIKey
DBDORRYSMNZHCF-RGVLZGJSSA-N
Compound name
1-(4-cyanophenyl)-3-[[(E)-1-pyridin-2-ylethylideneamino]carbamothioylamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

369.08304 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.09032 195.6
[M+Na]+ 392.07226 200.8
[M-H]- 368.07576 199.6
[M+NH4]+ 387.11686 204.3
[M+K]+ 408.04620 194.8
[M+H-H2O]+ 352.08030 179.4
[M+HCOO]- 414.08124 206.3
[M+CH3COO]- 428.09689 232.2
[M+Na-2H]- 390.05771 196.8
[M]+ 369.08249 187.6
[M]- 369.08359 187.6
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.