CID 9571149

2-butyl-3-[(e)-pyridazin-4-ylmethyleneamino]isothiourea

Structural Information

Molecular Formula
C10H15N5S
SMILES
CCCCS/C(=N\N=C\C1=CN=NC=C1)/N
InChI
InChI=1S/C10H15N5S/c1-2-3-6-16-10(11)15-14-8-9-4-5-12-13-7-9/h4-5,7-8H,2-3,6H2,1H3,(H2,11,15)/b14-8+
InChIKey
GIFSROKGBQBRAE-RIYZIHGNSA-N
Compound name
butyl N'-[(E)-pyridazin-4-ylmethylideneamino]carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

237.10481 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.11209 152.3
[M+Na]+ 260.09403 158.4
[M-H]- 236.09753 155.1
[M+NH4]+ 255.13863 168.0
[M+K]+ 276.06797 155.2
[M+H-H2O]+ 220.10207 143.1
[M+HCOO]- 282.10301 173.3
[M+CH3COO]- 296.11866 199.8
[M+Na-2H]- 258.07948 157.0
[M]+ 237.10426 153.8
[M]- 237.10536 153.8
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.