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]+ 537.811416 197.7
[M+Na]+ 559.793358 207.2
[M-H]- 535.796864 203.1
[M+NH4]+ 554.837963 208.5
[M+K]+ 575.767298 194.0
[M+H-H2O]+ 519.801400 198.9
[M+HCOO]- 581.802341 189.7
[M+CH3COO]- 595.817991 234.3
[M+Na-2H]- 557.778806 195.9
[M]+ 536.80359142 215.2
[M]- 536.80468858 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.