CID 9571903

Nsc670930

Structural Information

Molecular Formula
C13H13N5S
SMILES
C1=CC=NC(=C1)CNC(=S)N/N=C/C2=CC=CC=N2
InChI
InChI=1S/C13H13N5S/c19-13(16-9-11-5-1-3-7-14-11)18-17-10-12-6-2-4-8-15-12/h1-8,10H,9H2,(H2,16,18,19)/b17-10+
InChIKey
BTFYMPJMYCNLRM-LICLKQGHSA-N
Compound name
1-(pyridin-2-ylmethyl)-3-[(E)-pyridin-2-ylmethylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

271.08917 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.09645 158.5
[M+Na]+ 294.07839 164.5
[M-H]- 270.08189 163.5
[M+NH4]+ 289.12299 172.0
[M+K]+ 310.05233 159.1
[M+H-H2O]+ 254.08643 148.7
[M+HCOO]- 316.08737 179.4
[M+CH3COO]- 330.10302 202.6
[M+Na-2H]- 292.06384 165.5
[M]+ 271.08862 157.9
[M]- 271.08972 157.9
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

patents stripe