CID 4197726

303062-00-2

Structural Information

Molecular Formula
C16H15BrCl3N3O2S
SMILES
CC1=CC(=C(C=C1)NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)C2=CC=C(O2)Br)C
InChI
InChI=1S/C16H15BrCl3N3O2S/c1-8-3-4-10(9(2)7-8)21-15(26)23-14(16(18,19)20)22-13(24)11-5-6-12(17)25-11/h3-7,14H,1-2H3,(H,22,24)(H2,21,23,26)
InChIKey
VUHSOGWWWWTUGA-UHFFFAOYSA-N
Compound name
5-bromo-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.9134 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.92068 200.3
[M+Na]+ 519.90262 201.5
[M+NH4]+ 514.94722 203.2
[M+K]+ 535.87656 201.0
[M-H]- 495.90612 202.2
[M+Na-2H]- 517.88807 201.1
[M]+ 496.91285 200.8
[M]- 496.91395 200.8
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.