CID 3056405

1,4-dimethyl-2-(alpha-(o-tolyl)benzyloxymethyl)piperazine dioxalate hydrate

Structural Information

Molecular Formula
C21H28N2O
SMILES
CC1=CC=CC=C1C(C2=CC=CC=C2)OCC3CN(CCN3C)C
InChI
InChI=1S/C21H28N2O/c1-17-9-7-8-12-20(17)21(18-10-5-4-6-11-18)24-16-19-15-22(2)13-14-23(19)3/h4-12,19,21H,13-16H2,1-3H3
InChIKey
WQLOXJGSACUZLN-UHFFFAOYSA-N
Compound name
1,4-dimethyl-2-[[(2-methylphenyl)-phenylmethoxy]methyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.22015 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.227426 182.1
[M+Na]+ 347.209368 186.1
[M-H]- 323.212874 187.7
[M+NH4]+ 342.253973 192.8
[M+K]+ 363.183308 181.1
[M+H-H2O]+ 307.217410 170.8
[M+HCOO]- 369.218351 197.4
[M+CH3COO]- 383.234001 211.4
[M+Na-2H]- 345.194816 182.4
[M]+ 324.21960142 179.3
[M]- 324.22069858 179.3
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.