CID 9579518

Chembl325257

Structural Information

Molecular Formula
C10H13N5S
SMILES
C/C(=N\NC(=S)NCC=C)/C1=NC=NC=C1
InChI
InChI=1S/C10H13N5S/c1-3-5-12-10(16)15-14-8(2)9-4-6-11-7-13-9/h3-4,6-7H,1,5H2,2H3,(H2,12,15,16)/b14-8+
InChIKey
UTSCDZPYYFJXPK-RIYZIHGNSA-N
Compound name
1-prop-2-enyl-3-[(E)-1-pyrimidin-4-ylethylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

235.08917 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.09645 152.5
[M+Na]+ 258.07839 158.2
[M-H]- 234.08189 154.5
[M+NH4]+ 253.12299 167.7
[M+K]+ 274.05233 154.3
[M+H-H2O]+ 218.08643 143.7
[M+HCOO]- 280.08737 171.8
[M+CH3COO]- 294.10302 197.9
[M+Na-2H]- 256.06384 156.6
[M]+ 235.08862 151.8
[M]- 235.08972 151.8
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.