CID 6446204

55436-37-8

Structural Information

Molecular Formula
C16H22N2O2
SMILES
C/C=C/CN1CCN(CC1)CC2=CC3=C(C=C2)OCO3
InChI
InChI=1S/C16H22N2O2/c1-2-3-6-17-7-9-18(10-8-17)12-14-4-5-15-16(11-14)20-13-19-15/h2-5,11H,6-10,12-13H2,1H3/b3-2+
InChIKey
VUHJGFLVGMYRFG-NSCUHMNNSA-N
Compound name
1-(1,3-benzodioxol-5-ylmethyl)-4-[(E)-but-2-enyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.16812 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.17540 166.5
[M+Na]+ 297.15734 171.9
[M-H]- 273.16084 171.2
[M+NH4]+ 292.20194 179.8
[M+K]+ 313.13128 169.7
[M+H-H2O]+ 257.16538 157.7
[M+HCOO]- 319.16632 181.0
[M+CH3COO]- 333.18197 176.7
[M+Na-2H]- 295.14279 169.1
[M]+ 274.16757 165.0
[M]- 274.16867 165.0
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.