CID 18072191

1-[4-(2-methoxyphenyl)piperazin-1-yl]butane-1,3-dione

Structural Information

Molecular Formula
C15H20N2O3
SMILES
CC(=O)CC(=O)N1CCN(CC1)C2=CC=CC=C2OC
InChI
InChI=1S/C15H20N2O3/c1-12(18)11-15(19)17-9-7-16(8-10-17)13-5-3-4-6-14(13)20-2/h3-6H,7-11H2,1-2H3
InChIKey
SEFSQBBKKMHSLX-UHFFFAOYSA-N
Compound name
1-[4-(2-methoxyphenyl)piperazin-1-yl]butane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.1474 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.15468 164.7
[M+Na]+ 299.13662 169.5
[M-H]- 275.14012 167.7
[M+NH4]+ 294.18122 177.6
[M+K]+ 315.11056 167.2
[M+H-H2O]+ 259.14466 155.5
[M+HCOO]- 321.14560 180.8
[M+CH3COO]- 335.16125 199.3
[M+Na-2H]- 297.12207 165.6
[M]+ 276.14685 163.2
[M]- 276.14795 163.2
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.