CID 3509431

303062-10-4

Structural Information

Molecular Formula
C14H10BrCl3FN3O2S
SMILES
C1=CC(=CC=C1NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)C2=CC=C(O2)Br)F
InChI
InChI=1S/C14H10BrCl3FN3O2S/c15-10-6-5-9(24-10)11(23)21-12(14(16,17)18)22-13(25)20-8-3-1-7(19)2-4-8/h1-6,12H,(H,21,23)(H2,20,22,25)
InChIKey
LDJWFNVJHCZNAV-UHFFFAOYSA-N
Compound name
5-bromo-N-[2,2,2-trichloro-1-[(4-fluorophenyl)carbamothioylamino]ethyl]furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.87268 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.87996 191.3
[M+Na]+ 509.86190 201.6
[M-H]- 485.86540 198.7
[M+NH4]+ 504.90650 204.6
[M+K]+ 525.83584 186.9
[M+H-H2O]+ 469.86994 190.9
[M+HCOO]- 531.87088 192.5
[M+CH3COO]- 545.88653 227.5
[M+Na-2H]- 507.84735 192.1
[M]+ 486.87213 211.6
[M]- 486.87323 211.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.