CID 9574641

Chembl110469

Structural Information

Molecular Formula

C₈H₁₁N₅S

SMILES

CC1=NN=C(C=C1)/C(=N/NC(=S)N)/C

InChI

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

InChIKey

BKJJCXHXYHJEQE-IZZDOVSWSA-N

Compound name

[(E)-1-(6-methylpyridazin-3-yl)ethylideneamino]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	145.0
[M+Na]+	232.06274	152.1
[M-H]-	208.06624	147.2
[M+NH4]+	227.10734	161.3
[M+K]+	248.03668	148.9
[M+H-H2O]+	192.07078	136.8
[M+HCOO]-	254.07172	164.1
[M+CH3COO]-	268.08737	193.9
[M+Na-2H]-	230.04819	148.3
[M]+	209.07297	143.8
[M]-	209.07407	143.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.