CID 3562469

303062-12-6

Structural Information

Molecular Formula
C14H10Br2Cl3N3O2S
SMILES
C1=CC(=CC=C1NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)C2=CC=C(O2)Br)Br
InChI
InChI=1S/C14H10Br2Cl3N3O2S/c15-7-1-3-8(4-2-7)20-13(25)22-12(14(17,18)19)21-11(23)9-5-6-10(16)24-9/h1-6,12H,(H,21,23)(H2,20,22,25)
InChIKey
IQSLFQMBTQBTTF-UHFFFAOYSA-N
Compound name
5-bromo-N-[1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

546.7926 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.79988 187.9
[M+Na]+ 569.78182 197.8
[M-H]- 545.78532 196.3
[M+NH4]+ 564.82642 200.3
[M+K]+ 585.75576 178.9
[M+H-H2O]+ 529.78986 194.6
[M+HCOO]- 591.79080 187.6
[M+CH3COO]- 605.80645 234.5
[M+Na-2H]- 567.76727 189.4
[M]+ 546.79205 222.5
[M]- 546.79315 222.5
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.