CID 3550454

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

Structural Information

Molecular Formula
C20H20Cl2N2O4
SMILES
COC1=C(C=C(C=C1)Cl)C(=O)N2CCN(CC2)C(=O)C3=C(C=CC(=C3)Cl)OC
InChI
InChI=1S/C20H20Cl2N2O4/c1-27-17-5-3-13(21)11-15(17)19(25)23-7-9-24(10-8-23)20(26)16-12-14(22)4-6-18(16)28-2/h3-6,11-12H,7-10H2,1-2H3
InChIKey
ODESBGCCVZZCJD-UHFFFAOYSA-N
Compound name
[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.08002 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.08730 193.0
[M+Na]+ 445.06924 200.4
[M-H]- 421.07274 199.0
[M+NH4]+ 440.11384 201.5
[M+K]+ 461.04318 194.9
[M+H-H2O]+ 405.07728 183.3
[M+HCOO]- 467.07822 199.2
[M+CH3COO]- 481.09387 222.9
[M+Na-2H]- 443.05469 190.9
[M]+ 422.07947 196.8
[M]- 422.08057 196.8
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.