CID 3043410

55436-42-5

Structural Information

Molecular Formula
C21H22N2O2
SMILES
C1CN(CCN1CC#CC2=CC=CC=C2)CC3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C21H22N2O2/c1-2-5-18(6-3-1)7-4-10-22-11-13-23(14-12-22)16-19-8-9-20-21(15-19)25-17-24-20/h1-3,5-6,8-9,15H,10-14,16-17H2
InChIKey
PEJGBADGWFUFPK-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxol-5-ylmethyl)-4-(3-phenylprop-2-ynyl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.16812 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.17540 175.9
[M+Na]+ 357.15734 184.0
[M-H]- 333.16084 179.6
[M+NH4]+ 352.20194 184.5
[M+K]+ 373.13128 176.0
[M+H-H2O]+ 317.16538 159.2
[M+HCOO]- 379.16632 184.7
[M+CH3COO]- 393.18197 183.3
[M+Na-2H]- 355.14279 176.9
[M]+ 334.16757 167.8
[M]- 334.16867 167.8
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.