CID 4259156

303062-08-0

Structural Information

Molecular Formula
C14H10BrCl3IN3O2S
SMILES
C1=CC(=CC=C1NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)C2=CC=C(O2)Br)I
InChI
InChI=1S/C14H10BrCl3IN3O2S/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
YRQGVUHDVXLZHX-UHFFFAOYSA-N
Compound name
5-bromo-N-[2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

594.77875 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.78603 206.1
[M+Na]+ 617.76797 209.6
[M-H]- 593.77147 208.2
[M+NH4]+ 612.81257 215.1
[M+K]+ 633.74191 200.8
[M+H-H2O]+ 577.77601 202.6
[M+HCOO]- 639.77695 204.2
[M+CH3COO]- 653.79260 232.8
[M+Na-2H]- 615.75342 196.2
[M]+ 594.77820 223.5
[M]- 594.77930 223.5
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.