CID 28736

Acetophenone, 2-(4-(m-methylbenzyl)piperazinyl)-3',4',5'-trimethoxy-, dihydrochloride

Structural Information

Molecular Formula
C23H30N2O4
SMILES
CC1=CC(=CC=C1)CN2CCN(CC2)CC(=O)C3=CC(=C(C(=C3)OC)OC)OC
InChI
InChI=1S/C23H30N2O4/c1-17-6-5-7-18(12-17)15-24-8-10-25(11-9-24)16-20(26)19-13-21(27-2)23(29-4)22(14-19)28-3/h5-7,12-14H,8-11,15-16H2,1-4H3
InChIKey
USVLUCVBDQGAGG-UHFFFAOYSA-N
Compound name
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.22055 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.22783 198.9
[M+Na]+ 421.20977 203.7
[M-H]- 397.21327 205.0
[M+NH4]+ 416.25437 206.8
[M+K]+ 437.18371 199.8
[M+H-H2O]+ 381.21781 187.2
[M+HCOO]- 443.21875 214.2
[M+CH3COO]- 457.23440 225.3
[M+Na-2H]- 419.19522 197.0
[M]+ 398.22000 201.2
[M]- 398.22110 201.2
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.