CID 4479681

303062-16-0

Structural Information

Molecular Formula
C14H9BrCl5N3O2S
SMILES
C1=CC(=C(C=C1NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)C2=CC=C(O2)Br)Cl)Cl
InChI
InChI=1S/C14H9BrCl5N3O2S/c15-10-4-3-9(25-10)11(24)22-12(14(18,19)20)23-13(26)21-6-1-2-7(16)8(17)5-6/h1-5,12H,(H,22,24)(H2,21,23,26)
InChIKey
IJBIGQSQORPCSC-UHFFFAOYSA-N
Compound name
5-bromo-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

536.80414 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.81142 197.7
[M+Na]+ 559.79336 207.2
[M-H]- 535.79686 203.1
[M+NH4]+ 554.83796 208.5
[M+K]+ 575.76730 194.0
[M+H-H2O]+ 519.80140 198.9
[M+HCOO]- 581.80234 189.7
[M+CH3COO]- 595.81799 234.3
[M+Na-2H]- 557.77881 195.9
[M]+ 536.80359 215.2
[M]- 536.80469 215.2
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.