CID 3410064

1-benzoyl-3-(alpha,alpha,alpha-trifluoro-ortho-tolyl)-2-thiourea

Structural Information

Molecular Formula
C15H11F3N2OS
SMILES
C1=CC=C(C=C1)C(=O)NC(=S)NC2=CC=CC=C2C(F)(F)F
InChI
InChI=1S/C15H11F3N2OS/c16-15(17,18)11-8-4-5-9-12(11)19-14(22)20-13(21)10-6-2-1-3-7-10/h1-9H,(H2,19,20,21,22)
InChIKey
NROZYHTZQPNVSC-UHFFFAOYSA-N
Compound name
N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

324.0544 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.06168 168.7
[M+Na]+ 347.04362 175.0
[M-H]- 323.04712 171.2
[M+NH4]+ 342.08822 182.3
[M+K]+ 363.01756 169.1
[M+H-H2O]+ 307.05166 158.4
[M+HCOO]- 369.05260 183.3
[M+CH3COO]- 383.06825 207.6
[M+Na-2H]- 345.02907 170.5
[M]+ 324.05385 164.0
[M]- 324.05495 164.0
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

patents stripe