CID 66545184

1-[(4-chlorophenyl)carbonyl]-3-[5-(trifluoromethyl)pyridin-2-yl]thiourea

Structural Information

Molecular Formula
C14H9ClF3N3OS
SMILES
C1=CC(=CC=C1C(=O)NC(=S)NC2=NC=C(C=C2)C(F)(F)F)Cl
InChI
InChI=1S/C14H9ClF3N3OS/c15-10-4-1-8(2-5-10)12(22)21-13(23)20-11-6-3-9(7-19-11)14(16,17)18/h1-7H,(H2,19,20,21,22,23)
InChIKey
PUCLMEDXRLOLNS-UHFFFAOYSA-N
Compound name
4-chloro-N-[[5-(trifluoromethyl)pyridin-2-yl]carbamothioyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

359.01068 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.01796 173.0
[M+Na]+ 381.99990 181.2
[M-H]- 358.00340 174.7
[M+NH4]+ 377.04450 185.1
[M+K]+ 397.97384 173.9
[M+H-H2O]+ 342.00794 163.2
[M+HCOO]- 404.00888 182.3
[M+CH3COO]- 418.02453 212.0
[M+Na-2H]- 379.98535 174.6
[M]+ 359.01013 171.2
[M]- 359.01123 171.2
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.