CID 3046825

Brn 0555452

Structural Information

Molecular Formula
C21H26N2O2
SMILES
C[C@H]1CN(CC(N1CC2=CC3=C(C=C2)OCO3)(C)C)C4=CC=CC=C4
InChI
InChI=1S/C21H26N2O2/c1-16-12-22(18-7-5-4-6-8-18)14-21(2,3)23(16)13-17-9-10-19-20(11-17)25-15-24-19/h4-11,16H,12-15H2,1-3H3/t16-/m0/s1
InChIKey
MEJPRKQWHLKYJP-INIZCTEOSA-N
Compound name
(6S)-1-(1,3-benzodioxol-5-ylmethyl)-2,2,6-trimethyl-4-phenylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.19943 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.206706 183.7
[M+Na]+ 361.188648 190.8
[M-H]- 337.192154 192.4
[M+NH4]+ 356.233253 196.4
[M+K]+ 377.162588 187.8
[M+H-H2O]+ 321.196690 173.6
[M+HCOO]- 383.197631 197.6
[M+CH3COO]- 397.213281 193.7
[M+Na-2H]- 359.174096 185.1
[M]+ 338.19888142 183.1
[M]- 338.19997858 183.1
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.