CID 9579509

Chembl415708

Structural Information

Molecular Formula
C12H12N6S
SMILES
C1=CC=NC(=C1)CNC(=S)N/N=C/C2=NN=CC=C2
InChI
InChI=1S/C12H12N6S/c19-12(14-8-10-4-1-2-6-13-10)18-16-9-11-5-3-7-15-17-11/h1-7,9H,8H2,(H2,14,18,19)/b16-9+
InChIKey
PEWMQDIEFLDEJK-CXUHLZMHSA-N
Compound name
1-[(E)-pyridazin-3-ylmethylideneamino]-3-(pyridin-2-ylmethyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

272.0844 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.09168 158.0
[M+Na]+ 295.07362 164.6
[M-H]- 271.07712 161.9
[M+NH4]+ 290.11822 170.2
[M+K]+ 311.04756 159.1
[M+H-H2O]+ 255.08166 147.8
[M+HCOO]- 317.08260 178.0
[M+CH3COO]- 331.09825 202.4
[M+Na-2H]- 293.05907 165.8
[M]+ 272.08385 157.5
[M]- 272.08495 157.5
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.