CID 127124989

2178770-52-8

Structural Information

Molecular Formula
C15H18N2O3
SMILES
C=CC(=O)N1CCN(CC1)CC2=CC3=C(C=C2)OCO3
InChI
InChI=1S/C15H18N2O3/c1-2-15(18)17-7-5-16(6-8-17)10-12-3-4-13-14(9-12)20-11-19-13/h2-4,9H,1,5-8,10-11H2
InChIKey
NBFNWRGUNSHUDG-UHFFFAOYSA-N
Compound name
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.13174 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.13902 164.1
[M+Na]+ 297.12096 169.7
[M-H]- 273.12446 169.1
[M+NH4]+ 292.16556 177.1
[M+K]+ 313.09490 168.3
[M+H-H2O]+ 257.12900 155.6
[M+HCOO]- 319.12994 178.3
[M+CH3COO]- 333.14559 174.4
[M+Na-2H]- 295.10641 166.2
[M]+ 274.13119 162.4
[M]- 274.13229 162.4
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.