CID 3070647

1,4-bis(3-(2,4,5-trichlorophenoxyacetamido)propyl)piperazine dihydrochloride dihydrate

Structural Information

Molecular Formula
C26H30Cl6N4O4
SMILES
C1CN(CCN1CCCNC(=O)COC2=CC(=C(C=C2Cl)Cl)Cl)CCCNC(=O)COC3=CC(=C(C=C3Cl)Cl)Cl
InChI
InChI=1S/C26H30Cl6N4O4/c27-17-11-21(31)23(13-19(17)29)39-15-25(37)33-3-1-5-35-7-9-36(10-8-35)6-2-4-34-26(38)16-40-24-14-20(30)18(28)12-22(24)32/h11-14H,1-10,15-16H2,(H,33,37)(H,34,38)
InChIKey
NFNNAWJSSOTNTR-UHFFFAOYSA-N
Compound name
2-(2,4,5-trichlorophenoxy)-N-[3-[4-[3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propyl]piperazin-1-yl]propyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

672.0398 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.04708 244.3
[M+Na]+ 695.02902 254.6
[M+NH4]+ 690.07362 247.2
[M+K]+ 711.00296 245.4
[M-H]- 671.03252 245.4
[M+Na-2H]- 693.01447 245.7
[M]+ 672.03925 247.2
[M]- 672.04035 247.2
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.