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]+ 499.899946 195.1
[M+Na]+ 521.881888 204.7
[M-H]- 497.885394 203.7
[M+NH4]+ 516.926493 208.0
[M+K]+ 537.855828 190.9
[M+H-H2O]+ 481.889930 195.3
[M+HCOO]- 543.890871 197.1
[M+CH3COO]- 557.906521 229.7
[M+Na-2H]- 519.867336 196.3
[M]+ 498.89212142 217.8
[M]- 498.89321858 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.