CID 4217554

4-br-n-(2,2,2-tri-cl-1-(((2,6-di-br-4-meo-anilino)carbothioyl)amino)et)benzamide

Structural Information

Molecular Formula
C17H13Br3Cl3N3O2S
SMILES
COC1=CC(=C(C(=C1)Br)NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)C2=CC=C(C=C2)Br)Br
InChI
InChI=1S/C17H13Br3Cl3N3O2S/c1-28-10-6-11(19)13(12(20)7-10)24-16(29)26-15(17(21,22)23)25-14(27)8-2-4-9(18)5-3-8/h2-7,15H,1H3,(H,25,27)(H2,24,26,29)
InChIKey
KIUOXOQQOZKFEL-UHFFFAOYSA-N
Compound name
4-bromo-N-[2,2,2-trichloro-1-[(2,6-dibromo-4-methoxyphenyl)carbamothioylamino]ethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

664.73444 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.74172 179.8
[M+Na]+ 687.72366 173.1
[M+NH4]+ 682.76826 180.2
[M+K]+ 703.69760 179.5
[M-H]- 663.72716 181.5
[M+Na-2H]- 685.70911 180.2
[M]+ 664.73389 179.4
[M]- 664.73499 179.4
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.