CID 4140589

303062-22-8

Structural Information

Molecular Formula
C15H11BrCl3N3O4S
SMILES
C1=CC(=CC=C1C(=O)O)NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)C2=CC=C(O2)Br
InChI
InChI=1S/C15H11BrCl3N3O4S/c16-10-6-5-9(26-10)11(23)21-13(15(17,18)19)22-14(27)20-8-3-1-7(2-4-8)12(24)25/h1-6,13H,(H,21,23)(H,24,25)(H2,20,22,27)
InChIKey
COIGLXVAOHGWMI-UHFFFAOYSA-N
Compound name
4-[[1-[(5-bromofuran-2-carbonyl)amino]-2,2,2-trichloroethyl]carbamothioylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

512.87195 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.87923 198.0
[M+Na]+ 535.86117 197.6
[M+NH4]+ 530.90577 199.5
[M+K]+ 551.83511 199.0
[M-H]- 511.86467 198.3
[M+Na-2H]- 533.84662 198.0
[M]+ 512.87140 197.6
[M]- 512.87250 197.6
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.