CID 4004771

3-br-n-(2,2,2-trichloro-1-(((2,5-dichloroanilino)carbothioyl)amino)et)benzamide

Structural Information

Molecular Formula
C16H11BrCl5N3OS
SMILES
C1=CC(=CC(=C1)Br)C(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC2=C(C=CC(=C2)Cl)Cl
InChI
InChI=1S/C16H11BrCl5N3OS/c17-9-3-1-2-8(6-9)13(26)24-14(16(20,21)22)25-15(27)23-12-7-10(18)4-5-11(12)19/h1-7,14H,(H,24,26)(H2,23,25,27)
InChIKey
QNFLSGAPXMAMHZ-UHFFFAOYSA-N
Compound name
3-bromo-N-[2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

546.8249 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.83218 190.3
[M+Na]+ 569.81412 199.3
[M-H]- 545.81762 194.6
[M+NH4]+ 564.85872 200.6
[M+K]+ 585.78806 184.8
[M+H-H2O]+ 529.82216 191.8
[M+HCOO]- 591.82310 182.2
[M+CH3COO]- 605.83875 237.3
[M+Na-2H]- 567.79957 189.8
[M]+ 546.82435 207.0
[M]- 546.82545 207.0
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.