CID 3562769

303062-14-8

Structural Information

Molecular Formula
C14H10BrCl4N3O2S
SMILES
C1=CC(=CC=C1NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)C2=CC=C(O2)Br)Cl
InChI
InChI=1S/C14H10BrCl4N3O2S/c15-10-6-5-9(24-10)11(23)21-12(14(17,18)19)22-13(25)20-8-3-1-7(16)2-4-8/h1-6,12H,(H,21,23)(H2,20,22,25)
InChIKey
INWLGOQMRRGOHW-UHFFFAOYSA-N
Compound name
5-bromo-N-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.8431 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.85038 193.4
[M+Na]+ 525.83232 203.2
[M-H]- 501.83582 200.5
[M+NH4]+ 520.87692 205.9
[M+K]+ 541.80626 189.1
[M+H-H2O]+ 485.84036 194.3
[M+HCOO]- 547.84130 190.4
[M+CH3COO]- 561.85695 229.2
[M+Na-2H]- 523.81777 193.5
[M]+ 502.84255 213.1
[M]- 502.84365 213.1
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.