CID 3825800

4-methoxy-n-{2,2,2-trichloro-1-[({4-[(1z)-2-phenyldiazen-1-yl]phenyl}carbamothioyl)amino]ethyl}benzamide

Structural Information

Molecular Formula
C23H20Cl3N5O2S
SMILES
COC1=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/C23H20Cl3N5O2S/c1-33-19-13-7-15(8-14-19)20(32)28-21(23(24,25)26)29-22(34)27-16-9-11-18(12-10-16)31-30-17-5-3-2-4-6-17/h2-14,21H,1H3,(H,28,32)(H2,27,29,34)
InChIKey
CUXQMUXMNKAQPA-UHFFFAOYSA-N
Compound name
4-methoxy-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

535.04034 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.04762 221.0
[M+Na]+ 558.02956 224.7
[M-H]- 534.03306 230.6
[M+NH4]+ 553.07416 228.0
[M+K]+ 574.00350 218.5
[M+H-H2O]+ 518.03760 213.1
[M+HCOO]- 580.03854 228.3
[M+CH3COO]- 594.05419 252.0
[M+Na-2H]- 556.01501 223.1
[M]+ 535.03979 226.9
[M]- 535.04089 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.