CID 3006480

Chembl319250

Structural Information

Molecular Formula
C19H12F6N4O2S
SMILES
C1=CC(=CC=C1NC(=O)C2=COC=N2)NC(=S)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C19H12F6N4O2S/c20-18(21,22)10-5-11(19(23,24)25)7-14(6-10)29-17(32)28-13-3-1-12(2-4-13)27-16(30)15-8-31-9-26-15/h1-9H,(H,27,30)(H2,28,29,32)
InChIKey
YONZHEHVTCKMPJ-UHFFFAOYSA-N
Compound name
N-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenyl]-1,3-oxazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

26
Patents

474.0585 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.06578 201.3
[M+Na]+ 497.04772 208.5
[M-H]- 473.05122 203.3
[M+NH4]+ 492.09232 207.8
[M+K]+ 513.02166 202.6
[M+H-H2O]+ 457.05576 187.7
[M+HCOO]- 519.05670 211.4
[M+CH3COO]- 533.07235 235.5
[M+Na-2H]- 495.03317 201.7
[M]+ 474.05795 195.4
[M]- 474.05905 195.4
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