CID 3601911

303062-02-4

Structural Information

Molecular Formula
C16H15BrCl3N3O2S
SMILES
CC1=CC(=C(C=C1)C)NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)C2=CC=C(O2)Br
InChI
InChI=1S/C16H15BrCl3N3O2S/c1-8-3-4-9(2)10(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
ZEKKWGQVINSOCR-UHFFFAOYSA-N
Compound name
5-bromo-N-[2,2,2-trichloro-1-[(2,5-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 198.5
[M+Na]+ 519.90262 208.6
[M-H]- 495.90612 207.1
[M+NH4]+ 514.94722 211.7
[M+K]+ 535.87656 193.9
[M+H-H2O]+ 479.91066 198.7
[M+HCOO]- 541.91160 199.8
[M+CH3COO]- 555.92725 231.5
[M+Na-2H]- 517.88807 198.1
[M]+ 496.91285 220.5
[M]- 496.91395 220.5
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.