CID 3006467

N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]furan-2-carboxamide

Structural Information

Molecular Formula
C19H13ClF3N3O2S
SMILES
C1=COC(=C1)C(=O)NC2=CC=C(C=C2)NC(=S)NC3=CC(=C(C=C3)Cl)C(F)(F)F
InChI
InChI=1S/C19H13ClF3N3O2S/c20-15-8-7-13(10-14(15)19(21,22)23)26-18(29)25-12-5-3-11(4-6-12)24-17(27)16-2-1-9-28-16/h1-10H,(H,24,27)(H2,25,26,29)
InChIKey
YSFAFTDZNDPEHN-UHFFFAOYSA-N
Compound name
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

26
Patents

439.0369 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.04418 198.3
[M+Na]+ 462.02612 205.7
[M-H]- 438.02962 205.3
[M+NH4]+ 457.07072 208.6
[M+K]+ 478.00006 199.1
[M+H-H2O]+ 422.03416 188.3
[M+HCOO]- 484.03510 209.9
[M+CH3COO]- 498.05075 228.6
[M+Na-2H]- 460.01157 198.3
[M]+ 439.03635 198.4
[M]- 439.03745 198.4
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