CID 5469528

Nsc 689534

Structural Information

Molecular Formula
C19H18N6S
SMILES
C1=CC=NC(=C1)CN(CC2=CC=CC=N2)C(=S)N/N=C/C3=CC=CC=N3
InChI
InChI=1S/C19H18N6S/c26-19(24-23-13-16-7-1-4-10-20-16)25(14-17-8-2-5-11-21-17)15-18-9-3-6-12-22-18/h1-13H,14-15H2,(H,24,26)/b23-13+
InChIKey
AEEZWHXVVXFVAD-YDZHTSKRSA-N
Compound name
1,1-bis(pyridin-2-ylmethyl)-3-[(E)-pyridin-2-ylmethylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

362.13138 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.138656 182.5
[M+Na]+ 385.120598 187.4
[M-H]- 361.124104 190.0
[M+NH4]+ 380.165203 190.9
[M+K]+ 401.094538 180.9
[M+H-H2O]+ 345.128640 170.3
[M+HCOO]- 407.129581 201.9
[M+CH3COO]- 421.145231 191.3
[M+Na-2H]- 383.106046 189.2
[M]+ 362.13083142 183.0
[M]- 362.13192858 183.0
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.