CID 4051407

N-(2,2,2-tri-cl-1-(((2,6-dibromo-4-methoxyanilino)carbothioyl)amino)et)benzamide

Structural Information

Molecular Formula
C17H14Br2Cl3N3O2S
SMILES
COC1=CC(=C(C(=C1)Br)NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)C2=CC=CC=C2)Br
InChI
InChI=1S/C17H14Br2Cl3N3O2S/c1-27-10-7-11(18)13(12(19)8-10)23-16(28)25-15(17(20,21)22)24-14(26)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,24,26)(H2,23,25,28)
InChIKey
NBHNRUCLHMZQDR-UHFFFAOYSA-N
Compound name
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

586.8239 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.83118 186.0
[M+Na]+ 609.81312 195.0
[M-H]- 585.81662 193.4
[M+NH4]+ 604.85772 196.9
[M+K]+ 625.78706 175.2
[M+H-H2O]+ 569.82116 192.5
[M+HCOO]- 631.82210 185.2
[M+CH3COO]- 645.83775 241.6
[M+Na-2H]- 607.79857 187.9
[M]+ 586.82335 220.9
[M]- 586.82445 220.9
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.