CID 9574642

Chembl110468

Structural Information

Molecular Formula
C9H13N5S
SMILES
CC1=NN=C(C=C1)/C(=N/NC(=S)NC)/C
InChI
InChI=1S/C9H13N5S/c1-6-4-5-8(13-11-6)7(2)12-14-9(15)10-3/h4-5H,1-3H3,(H2,10,14,15)/b12-7+
InChIKey
YWHMRZNSTHTKEI-KPKJPENVSA-N
Compound name
1-methyl-3-[(E)-1-(6-methylpyridazin-3-yl)ethylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

223.08917 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.09645 149.5
[M+Na]+ 246.07839 156.2
[M-H]- 222.08189 152.0
[M+NH4]+ 241.12299 165.5
[M+K]+ 262.05233 153.1
[M+H-H2O]+ 206.08643 141.1
[M+HCOO]- 268.08737 168.8
[M+CH3COO]- 282.10302 196.9
[M+Na-2H]- 244.06384 153.3
[M]+ 223.08862 149.5
[M]- 223.08972 149.5
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.