CID 3715849

Dtxsid901038168

Structural Information

Molecular Formula
C23H20Cl3N5OS
SMILES
CC1=CC=C(C=C1)C(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC2=CC=C(C=C2)N=NC3=CC=CC=C3
InChI
InChI=1S/C23H20Cl3N5OS/c1-15-7-9-16(10-8-15)20(32)28-21(23(24,25)26)29-22(33)27-17-11-13-19(14-12-17)31-30-18-5-3-2-4-6-18/h2-14,21H,1H3,(H,28,32)(H2,27,29,33)
InChIKey
DYPZFDABSWTRQI-UHFFFAOYSA-N
Compound name
4-methyl-N-[2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

519.0454 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.05268 224.0
[M+Na]+ 542.03462 235.4
[M+NH4]+ 537.07922 230.6
[M+K]+ 558.00856 224.4
[M-H]- 518.03812 231.2
[M+Na-2H]- 540.02007 233.0
[M]+ 519.04485 228.8
[M]- 519.04595 228.8
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.