CID 5094826

1-(4-fluorophenyl)-3-(pyridine-4-carbonylamino)thiourea

Structural Information

Molecular Formula
C13H11FN4OS
SMILES
C1=CC(=CC=C1NC(=S)NNC(=O)C2=CC=NC=C2)F
InChI
InChI=1S/C13H11FN4OS/c14-10-1-3-11(4-2-10)16-13(20)18-17-12(19)9-5-7-15-8-6-9/h1-8H,(H,17,19)(H2,16,18,20)
InChIKey
MRSHWGLGDYRPIE-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)-3-(pyridine-4-carbonylamino)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

290.06375 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.07103 161.5
[M+Na]+ 313.05297 167.4
[M-H]- 289.05647 165.5
[M+NH4]+ 308.09757 174.9
[M+K]+ 329.02691 162.1
[M+H-H2O]+ 273.06101 151.9
[M+HCOO]- 335.06195 180.2
[M+CH3COO]- 349.07760 203.7
[M+Na-2H]- 311.03842 165.6
[M]+ 290.06320 158.6
[M]- 290.06430 158.6
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.