CID 51059993

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

Structural Information

Molecular Formula
C26H32Cl2N2O4
SMILES
CC(C)COC1=C(C=C(C=C1)Cl)C(=O)N2CCN(CC2)C(=O)C3=C(C=CC(=C3)Cl)OCC(C)C
InChI
InChI=1S/C26H32Cl2N2O4/c1-17(2)15-33-23-7-5-19(27)13-21(23)25(31)29-9-11-30(12-10-29)26(32)22-14-20(28)6-8-24(22)34-16-18(3)4/h5-8,13-14,17-18H,9-12,15-16H2,1-4H3
InChIKey
VEYKJKKZRSWVDT-UHFFFAOYSA-N
Compound name
[4-[5-chloro-2-(2-methylpropoxy)benzoyl]piperazin-1-yl]-[5-chloro-2-(2-methylpropoxy)phenyl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

506.17392 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.18120 215.6
[M+Na]+ 529.16314 219.8
[M-H]- 505.16664 220.8
[M+NH4]+ 524.20774 220.6
[M+K]+ 545.13708 214.3
[M+H-H2O]+ 489.17118 205.5
[M+HCOO]- 551.17212 218.1
[M+CH3COO]- 565.18777 241.6
[M+Na-2H]- 527.14859 208.7
[M]+ 506.17337 220.5
[M]- 506.17447 220.5
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.