CID 5099374

303062-18-2

Structural Information

Molecular Formula
C18H13BrCl3N3O2S
SMILES
C1=CC=C2C(=C1)C=CC=C2NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)C3=CC=C(O3)Br
InChI
InChI=1S/C18H13BrCl3N3O2S/c19-14-9-8-13(27-14)15(26)24-16(18(20,21)22)25-17(28)23-12-7-3-5-10-4-1-2-6-11(10)12/h1-9,16H,(H,24,26)(H2,23,25,28)
InChIKey
WJTHLHVWYZUDOV-UHFFFAOYSA-N
Compound name
5-bromo-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

518.89777 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.90505 200.0
[M+Na]+ 541.88699 210.8
[M-H]- 517.89049 209.3
[M+NH4]+ 536.93159 213.1
[M+K]+ 557.86093 196.7
[M+H-H2O]+ 501.89503 200.7
[M+HCOO]- 563.89597 202.1
[M+CH3COO]- 577.91162 233.3
[M+Na-2H]- 539.87244 203.4
[M]+ 518.89722 223.5
[M]- 518.89832 223.5
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.