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]+ 363.13866 182.5
[M+Na]+ 385.12060 187.4
[M-H]- 361.12410 190.0
[M+NH4]+ 380.16520 190.9
[M+K]+ 401.09454 180.9
[M+H-H2O]+ 345.12864 170.3
[M+HCOO]- 407.12958 201.9
[M+CH3COO]- 421.14523 191.3
[M+Na-2H]- 383.10605 189.2
[M]+ 362.13083 183.0
[M]- 362.13193 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.