CID 3006469

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

Structural Information

Molecular Formula
C19H14F3N3O2S
SMILES
C1=CC(=CC(=C1)NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=CO3)C(F)(F)F
InChI
InChI=1S/C19H14F3N3O2S/c20-19(21,22)12-3-1-4-15(11-12)25-18(28)24-14-8-6-13(7-9-14)23-17(26)16-5-2-10-27-16/h1-11H,(H,23,26)(H2,24,25,28)
InChIKey
VRHVRMNUCONYCR-UHFFFAOYSA-N
Compound name
N-[4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

22
Patents

405.0759 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.08318 190.5
[M+Na]+ 428.06512 196.4
[M-H]- 404.06862 197.1
[M+NH4]+ 423.10972 200.9
[M+K]+ 444.03906 191.2
[M+H-H2O]+ 388.07316 179.6
[M+HCOO]- 450.07410 206.6
[M+CH3COO]- 464.08975 223.9
[M+Na-2H]- 426.05057 191.7
[M]+ 405.07535 187.6
[M]- 405.07645 187.6
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