CID 3006478

Chembl98049

Structural Information

Molecular Formula
C20H14ClF3N4OS
SMILES
C1=CC=NC(=C1)C(=O)NC2=CC=C(C=C2)NC(=S)NC3=CC(=C(C=C3)C(F)(F)F)Cl
InChI
InChI=1S/C20H14ClF3N4OS/c21-16-11-14(8-9-15(16)20(22,23)24)28-19(30)27-13-6-4-12(5-7-13)26-18(29)17-3-1-2-10-25-17/h1-11H,(H,26,29)(H2,27,28,30)
InChIKey
WBVMCLRPRQJLFC-UHFFFAOYSA-N
Compound name
N-[4-[[3-chloro-4-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]pyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

450.0529 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.06018 197.6
[M+Na]+ 473.04212 204.6
[M-H]- 449.04562 201.9
[M+NH4]+ 468.08672 205.4
[M+K]+ 489.01606 195.7
[M+H-H2O]+ 433.05016 186.0
[M+HCOO]- 495.05110 207.3
[M+CH3COO]- 509.06675 232.0
[M+Na-2H]- 471.02757 199.4
[M]+ 450.05235 195.7
[M]- 450.05345 195.7
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.