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 219.3
[M+Na]+ 542.03462 223.3
[M-H]- 518.03812 228.8
[M+NH4]+ 537.07922 227.0
[M+K]+ 558.00856 216.3
[M+H-H2O]+ 502.04266 211.4
[M+HCOO]- 564.04360 226.4
[M+CH3COO]- 578.05925 249.9
[M+Na-2H]- 540.02007 220.9
[M]+ 519.04485 223.9
[M]- 519.04595 223.9
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.