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]+ 405.157576 195.5
[M+Na]+ 427.139518 202.0
[M-H]- 403.143024 201.8
[M+NH4]+ 422.184123 204.2
[M+K]+ 443.113458 197.2
[M+H-H2O]+ 387.147560 184.7
[M+HCOO]- 449.148501 207.0
[M+CH3COO]- 463.164151 222.3
[M+Na-2H]- 425.124966 194.3
[M]+ 404.14975142 199.4
[M]- 404.15084858 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.