CID 3093406

Dtxsid501038516

Structural Information

Molecular Formula
C21H24Cl3N5OS
SMILES
CCCCCC(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC1=CC=C(C=C1)N=NC2=CC=CC=C2
InChI
InChI=1S/C21H24Cl3N5OS/c1-2-3-5-10-18(30)26-19(21(22,23)24)27-20(31)25-15-11-13-17(14-12-15)29-28-16-8-6-4-7-9-16/h4,6-9,11-14,19H,2-3,5,10H2,1H3,(H,26,30)(H2,25,27,31)
InChIKey
GWPWZZSPOZLHTJ-UHFFFAOYSA-N
Compound name
N-[2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

499.07672 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.08400 217.1
[M+Na]+ 522.06594 219.6
[M-H]- 498.06944 223.4
[M+NH4]+ 517.11054 225.7
[M+K]+ 538.03988 212.7
[M+H-H2O]+ 482.07398 209.9
[M+HCOO]- 544.07492 223.3
[M+CH3COO]- 558.09057 247.2
[M+Na-2H]- 520.05139 217.2
[M]+ 499.07617 222.1
[M]- 499.07727 222.1
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.