CID 205882

Piperazine, 1-(o-chlorobenzyl)-4-(3,4,5-trimethoxybenzoyl)-, hydrochloride

Structural Information

Molecular Formula
C21H25ClN2O4
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)N2CCN(CC2)CC3=CC=CC=C3Cl
InChI
InChI=1S/C21H25ClN2O4/c1-26-18-12-16(13-19(27-2)20(18)28-3)21(25)24-10-8-23(9-11-24)14-15-6-4-5-7-17(15)22/h4-7,12-13H,8-11,14H2,1-3H3
InChIKey
XLDVRGCPSQIYRD-UHFFFAOYSA-N
Compound name
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

404.1503 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.15758 195.5
[M+Na]+ 427.13952 202.0
[M-H]- 403.14302 201.8
[M+NH4]+ 422.18412 204.2
[M+K]+ 443.11346 197.2
[M+H-H2O]+ 387.14756 184.7
[M+HCOO]- 449.14850 207.0
[M+CH3COO]- 463.16415 222.3
[M+Na-2H]- 425.12497 194.3
[M]+ 404.14975 199.4
[M]- 404.15085 199.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.