CID 3006479

Chembl101916

Structural Information

Molecular Formula
C18H12ClF3N4O2S
SMILES
C1=CC(=CC=C1NC(=O)C2=COC=N2)NC(=S)NC3=CC(=C(C=C3)C(F)(F)F)Cl
InChI
InChI=1S/C18H12ClF3N4O2S/c19-14-7-12(5-6-13(14)18(20,21)22)26-17(29)25-11-3-1-10(2-4-11)24-16(27)15-8-28-9-23-15/h1-9H,(H,24,27)(H2,25,26,29)
InChIKey
OSHRDSSOIYWOJG-UHFFFAOYSA-N
Compound name
N-[4-[[3-chloro-4-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]-1,3-oxazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

440.03217 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.03945 196.8
[M+Na]+ 463.02139 204.6
[M-H]- 439.02489 202.8
[M+NH4]+ 458.06599 205.8
[M+K]+ 478.99533 198.1
[M+H-H2O]+ 423.02943 186.2
[M+HCOO]- 485.03037 207.5
[M+CH3COO]- 499.04602 228.3
[M+Na-2H]- 461.00684 197.5
[M]+ 440.03162 197.0
[M]- 440.03272 197.0
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

No patent data available for this compound.