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]+ 325.22743 182.1
[M+Na]+ 347.20937 186.1
[M-H]- 323.21287 187.7
[M+NH4]+ 342.25397 192.8
[M+K]+ 363.18331 181.1
[M+H-H2O]+ 307.21741 170.8
[M+HCOO]- 369.21835 197.4
[M+CH3COO]- 383.23400 211.4
[M+Na-2H]- 345.19482 182.4
[M]+ 324.21960 179.3
[M]- 324.22070 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.