CID 3327415

303062-20-6

Structural Information

Molecular Formula
C15H11BrCl3N3O4S
SMILES
C1=CC(=CC(=C1)NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)C2=CC=C(O2)Br)C(=O)O
InChI
InChI=1S/C15H11BrCl3N3O4S/c16-10-5-4-9(26-10)11(23)21-13(15(17,18)19)22-14(27)20-8-3-1-2-7(6-8)12(24)25/h1-6,13H,(H,21,23)(H,24,25)(H2,20,22,27)
InChIKey
ZPNKRVUVJWYTCX-UHFFFAOYSA-N
Compound name
3-[[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 194.5
[M+Na]+ 535.86117 203.1
[M-H]- 511.86467 202.0
[M+NH4]+ 530.90577 205.9
[M+K]+ 551.83511 189.3
[M+H-H2O]+ 495.86921 195.1
[M+HCOO]- 557.87015 194.7
[M+CH3COO]- 571.88580 229.9
[M+Na-2H]- 533.84662 195.0
[M]+ 512.87140 215.7
[M]- 512.87250 215.7
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.