CID 28737

Brn 1605299

Structural Information

Molecular Formula
C21H25ClN2O4
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)CN2CCN(CC2)C3=CC=CC=C3Cl
InChI
InChI=1S/C21H25ClN2O4/c1-26-19-12-15(13-20(27-2)21(19)28-3)18(25)14-23-8-10-24(11-9-23)17-7-5-4-6-16(17)22/h4-7,12-13H,8-11,14H2,1-3H3
InChIKey
RQNRHFFZESIVSE-UHFFFAOYSA-N
Compound name
2-[4-(2-chlorophenyl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.1503 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.157576 195.2
[M+Na]+ 427.139518 201.6
[M-H]- 403.143024 201.5
[M+NH4]+ 422.184123 203.8
[M+K]+ 443.113458 196.8
[M+H-H2O]+ 387.147560 184.3
[M+HCOO]- 449.148501 206.7
[M+CH3COO]- 463.164151 222.9
[M+Na-2H]- 425.124966 194.0
[M]+ 404.14975142 199.2
[M]- 404.15084858 199.2
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.