CID 51056309

1,4-bis(5-chloro-2-ethoxybenzoyl)piperazine

Structural Information

Molecular Formula
C22H24Cl2N2O4
SMILES
CCOC1=C(C=C(C=C1)Cl)C(=O)N2CCN(CC2)C(=O)C3=C(C=CC(=C3)Cl)OCC
InChI
InChI=1S/C22H24Cl2N2O4/c1-3-29-19-7-5-15(23)13-17(19)21(27)25-9-11-26(12-10-25)22(28)18-14-16(24)6-8-20(18)30-4-2/h5-8,13-14H,3-4,9-12H2,1-2H3
InChIKey
VDHDDBDNCQNJAQ-UHFFFAOYSA-N
Compound name
[4-(5-chloro-2-ethoxybenzoyl)piperazin-1-yl]-(5-chloro-2-ethoxyphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.1113 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.11858 201.8
[M+Na]+ 473.10052 208.3
[M-H]- 449.10402 207.4
[M+NH4]+ 468.14512 209.2
[M+K]+ 489.07446 202.4
[M+H-H2O]+ 433.10856 191.7
[M+HCOO]- 495.10950 207.4
[M+CH3COO]- 509.12515 228.5
[M+Na-2H]- 471.08597 198.6
[M]+ 450.11075 206.3
[M]- 450.11185 206.3
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.