CID 59915

Acetic acid, (2,4,5-trichlorophenoxy)-, 1,4-piperazinediyldi-2,1-ethanediyl ester, dihydrochloride

Structural Information

Molecular Formula
C24H24Cl6N2O6
SMILES
C1CN(CCN1CCOC(=O)COC2=CC(=C(C=C2Cl)Cl)Cl)CCOC(=O)COC3=CC(=C(C=C3Cl)Cl)Cl
InChI
InChI=1S/C24H24Cl6N2O6/c25-15-9-19(29)21(11-17(15)27)37-13-23(33)35-7-5-31-1-2-32(4-3-31)6-8-36-24(34)14-38-22-12-18(28)16(26)10-20(22)30/h9-12H,1-8,13-14H2
InChIKey
BXAVDKBNMQPQAB-UHFFFAOYSA-N
Compound name
2-[4-[2-[2-(2,4,5-trichlorophenoxy)acetyl]oxyethyl]piperazin-1-yl]ethyl 2-(2,4,5-trichlorophenoxy)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

645.97656 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.98384 222.4
[M+Na]+ 668.96578 226.4
[M-H]- 644.96928 221.1
[M+NH4]+ 664.01038 222.5
[M+K]+ 684.93972 224.4
[M+H-H2O]+ 628.97382 214.1
[M+HCOO]- 690.97476 207.7
[M+CH3COO]- 704.99041 253.5
[M+Na-2H]- 666.95123 213.8
[M]+ 645.97601 226.3
[M]- 645.97711 226.3
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.