CID 5095271

303062-03-5

Structural Information

Molecular Formula
C14H10BrCl3IN3O2S
SMILES
C1=CC=C(C(=C1)NC(=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)20-8-4-2-1-3-7(8)19/h1-6,12H,(H,21,23)(H2,20,22,25)
InChIKey
NMPYDMSTKOIIAM-UHFFFAOYSA-N
Compound name
5-bromo-N-[2,2,2-trichloro-1-[(2-iodophenyl)carbamothioylamino]ethyl]furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
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 208.7
[M+Na]+ 617.76797 204.3
[M+NH4]+ 612.81257 208.4
[M+K]+ 633.74191 205.6
[M-H]- 593.77147 205.6
[M+Na-2H]- 615.75342 199.7
[M]+ 594.77820 206.2
[M]- 594.77930 206.2
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.