CID 765879

1-(1,3-benzodioxol-5-ylmethyl)-4-phenylpiperazine

Structural Information

Molecular Formula
C18H20N2O2
SMILES
C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=CC=CC=C4
InChI
InChI=1S/C18H20N2O2/c1-2-4-16(5-3-1)20-10-8-19(9-11-20)13-15-6-7-17-18(12-15)22-14-21-17/h1-7,12H,8-11,13-14H2
InChIKey
ZKSRSKFDFAONDA-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxol-5-ylmethyl)-4-phenylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

296.15247 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.15975 168.8
[M+Na]+ 319.14169 174.3
[M-H]- 295.14519 176.8
[M+NH4]+ 314.18629 180.6
[M+K]+ 335.11563 171.7
[M+H-H2O]+ 279.14973 158.8
[M+HCOO]- 341.15067 183.8
[M+CH3COO]- 355.16632 179.0
[M+Na-2H]- 317.12714 172.3
[M]+ 296.15192 166.1
[M]- 296.15302 166.1
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

patents stripe