CID 9574640

Chembl113057

Structural Information

Molecular Formula

C₈H₁₁N₅S

SMILES

C/C(=N\NC(=S)NC)/C1=NN=CC=C1

InChI

InChI=1S/C8H11N5S/c1-6(11-13-8(14)9-2)7-4-3-5-10-12-7/h3-5H,1-2H3,(H2,9,13,14)/b11-6+

InChIKey

BCGFXKHWGHEHKS-IZZDOVSWSA-N

Compound name

1-methyl-3-[(E)-1-pyridazin-3-ylethylideneamino]thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 209.07352 Da
Monoisotopic Mass: 0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	210.08080	144.6
[M+Na]+	232.06274	150.9
[M-H]-	208.06624	147.0
[M+NH4]+	227.10734	161.0
[M+K]+	248.03668	148.1
[M+H-H2O]+	192.07078	136.2
[M+HCOO]-	254.07172	164.4
[M+CH3COO]-	268.08737	192.7
[M+Na-2H]-	230.04819	149.7
[M]+	209.07297	144.0
[M]-	209.07407	144.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.