CID 211922

23771-01-9

Structural Information

Molecular Formula
C22H27ClN2O4
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)CCN2CCN(CC2)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C22H27ClN2O4/c1-27-20-14-16(15-21(28-2)22(20)29-3)19(26)8-9-24-10-12-25(13-11-24)18-6-4-17(23)5-7-18/h4-7,14-15H,8-13H2,1-3H3
InChIKey
BJKWVTXHZORHSF-UHFFFAOYSA-N
Compound name
3-[4-(4-chlorophenyl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.16592 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.17320 199.6
[M+Na]+ 441.15514 205.6
[M-H]- 417.15864 205.7
[M+NH4]+ 436.19974 207.6
[M+K]+ 457.12908 200.5
[M+H-H2O]+ 401.16318 188.5
[M+HCOO]- 463.16412 210.8
[M+CH3COO]- 477.17977 225.8
[M+Na-2H]- 439.14059 197.9
[M]+ 418.16537 203.9
[M]- 418.16647 203.9
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.