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 236.3
[M+Na]+ 695.02902 238.4
[M-H]- 671.03252 234.2
[M+NH4]+ 690.07362 235.1
[M+K]+ 711.00296 234.9
[M+H-H2O]+ 655.03706 227.8
[M+HCOO]- 717.03800 222.4
[M+CH3COO]- 731.05365 263.0
[M+Na-2H]- 693.01447 227.1
[M]+ 672.03925 237.7
[M]- 672.04035 237.7
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.