CID 4138853

4-bromo-n-(2,2,2-trichloro-1-{[(2,4-dibromo-5-methylanilino)carbothioyl]amino}ethyl)benzamide

Structural Information

Molecular Formula
C17H13Br3Cl3N3OS
SMILES
CC1=CC(=C(C=C1Br)Br)NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)C2=CC=C(C=C2)Br
InChI
InChI=1S/C17H13Br3Cl3N3OS/c1-8-6-13(12(20)7-11(8)19)24-16(28)26-15(17(21,22)23)25-14(27)9-2-4-10(18)5-3-9/h2-7,15H,1H3,(H,25,27)(H2,24,26,28)
InChIKey
YQOQOUAYBXCWMC-UHFFFAOYSA-N
Compound name
4-bromo-N-[2,2,2-trichloro-1-[(2,4-dibromo-5-methylphenyl)carbamothioylamino]ethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

648.7395 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.74678 178.4
[M+Na]+ 671.72872 171.8
[M+NH4]+ 666.77332 179.0
[M+K]+ 687.70266 178.2
[M-H]- 647.73222 180.2
[M+Na-2H]- 669.71417 178.9
[M]+ 648.73895 178.1
[M]- 648.74005 178.1
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.