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]+ 275.175396 166.5
[M+Na]+ 297.157338 171.9
[M-H]- 273.160844 171.2
[M+NH4]+ 292.201943 179.8
[M+K]+ 313.131278 169.7
[M+H-H2O]+ 257.165380 157.7
[M+HCOO]- 319.166321 181.0
[M+CH3COO]- 333.181971 176.7
[M+Na-2H]- 295.142786 169.1
[M]+ 274.16757142 165.0
[M]- 274.16866858 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.