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 186.9
[M+Na]+ 687.72366 193.6
[M-H]- 663.72716 192.6
[M+NH4]+ 682.76826 195.3
[M+K]+ 703.69760 174.5
[M+H-H2O]+ 647.73170 198.9
[M+HCOO]- 709.73264 184.2
[M+CH3COO]- 723.74829 248.6
[M+Na-2H]- 685.70911 186.9
[M]+ 664.73389 226.9
[M]- 664.73499 226.9
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.