CID 3296938

303062-26-2

Structural Information

Molecular Formula
C15H13BrCl3N3O3S
SMILES
COC1=CC=CC=C1NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)C2=CC=C(O2)Br
InChI
InChI=1S/C15H13BrCl3N3O3S/c1-24-9-5-3-2-4-8(9)20-14(26)22-13(15(17,18)19)21-12(23)10-6-7-11(16)25-10/h2-7,13H,1H3,(H,21,23)(H2,20,22,26)
InChIKey
UHGDYZANJVLBSV-UHFFFAOYSA-N
Compound name
5-bromo-N-[2,2,2-trichloro-1-[(2-methoxyphenyl)carbamothioylamino]ethyl]furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

498.89267 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.89995 195.1
[M+Na]+ 521.88189 204.7
[M-H]- 497.88539 203.7
[M+NH4]+ 516.92649 208.0
[M+K]+ 537.85583 190.9
[M+H-H2O]+ 481.88993 195.3
[M+HCOO]- 543.89087 197.1
[M+CH3COO]- 557.90652 229.7
[M+Na-2H]- 519.86734 196.3
[M]+ 498.89212 217.8
[M]- 498.89322 217.8
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.