CID 9579512

Chembl113224

Structural Information

Molecular Formula
C13H14N6S
SMILES
C/C(=N\NC(=S)NCC1=CC=CC=N1)/C2=NN=CC=C2
InChI
InChI=1S/C13H14N6S/c1-10(12-6-4-8-16-18-12)17-19-13(20)15-9-11-5-2-3-7-14-11/h2-8H,9H2,1H3,(H2,15,19,20)/b17-10+
InChIKey
JHNOQUJWTGGUOM-LICLKQGHSA-N
Compound name
1-[(E)-1-pyridazin-3-ylethylideneamino]-3-(pyridin-2-ylmethyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

286.10007 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.10735 163.0
[M+Na]+ 309.08929 168.8
[M-H]- 285.09279 166.8
[M+NH4]+ 304.13389 174.5
[M+K]+ 325.06323 163.6
[M+H-H2O]+ 269.09733 152.7
[M+HCOO]- 331.09827 181.6
[M+CH3COO]- 345.11392 206.3
[M+Na-2H]- 307.07474 169.2
[M]+ 286.09952 162.3
[M]- 286.10062 162.3
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.