CID 3258169

Dtxsid001037963

Structural Information

Molecular Formula
C23H26Cl3N5OS
SMILES
CC1=CC=CC=C1N=NC2=CC(=C(C=C2)NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)C3CCCC3)C
InChI
InChI=1S/C23H26Cl3N5OS/c1-14-7-3-6-10-19(14)31-30-17-11-12-18(15(2)13-17)27-22(33)29-21(23(24,25)26)28-20(32)16-8-4-5-9-16/h3,6-7,10-13,16,21H,4-5,8-9H2,1-2H3,(H,28,32)(H2,27,29,33)
InChIKey
CSOFNBXBYDLHKF-UHFFFAOYSA-N
Compound name
N-[2,2,2-trichloro-1-[[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbamothioylamino]ethyl]cyclopentanecarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

525.09235 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.09963 228.1
[M+Na]+ 548.08157 230.9
[M-H]- 524.08507 237.6
[M+NH4]+ 543.12617 237.5
[M+K]+ 564.05551 224.3
[M+H-H2O]+ 508.08961 220.9
[M+HCOO]- 570.09055 233.0
[M+CH3COO]- 584.10620 251.6
[M+Na-2H]- 546.06702 224.8
[M]+ 525.09180 230.9
[M]- 525.09290 230.9
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.