CID 4337012

303061-96-3

Structural Information

Molecular Formula
C14H11BrCl3N3O2S
SMILES
C1=CC=C(C=C1)NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)C2=CC=C(O2)Br
InChI
InChI=1S/C14H11BrCl3N3O2S/c15-10-7-6-9(23-10)11(22)20-12(14(16,17)18)21-13(24)19-8-4-2-1-3-5-8/h1-7,12H,(H,20,22)(H2,19,21,24)
InChIKey
GTJIFPKPFXZTAY-UHFFFAOYSA-N
Compound name
5-bromo-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.88208 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.88936 189.2
[M+Na]+ 491.87130 198.8
[M-H]- 467.87480 197.6
[M+NH4]+ 486.91590 203.0
[M+K]+ 507.84524 184.4
[M+H-H2O]+ 451.87934 189.4
[M+HCOO]- 513.88028 191.3
[M+CH3COO]- 527.89593 224.0
[M+Na-2H]- 489.85675 191.0
[M]+ 468.88153 210.0
[M]- 468.88263 210.0
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.