CID 376799

Nsc657875

Structural Information

Molecular Formula
C16H22N2O3
SMILES
CCCC(=O)N1CCN(CC1)C2=CC3=C(C=C2)OC(O3)C
InChI
InChI=1S/C16H22N2O3/c1-3-4-16(19)18-9-7-17(8-10-18)13-5-6-14-15(11-13)21-12(2)20-14/h5-6,11-12H,3-4,7-10H2,1-2H3
InChIKey
NJJUSPCXOWMCAH-UHFFFAOYSA-N
Compound name
1-[4-(2-methyl-1,3-benzodioxol-5-yl)piperazin-1-yl]butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.16306 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.17034 170.2
[M+Na]+ 313.15228 176.0
[M-H]- 289.15578 175.4
[M+NH4]+ 308.19688 183.0
[M+K]+ 329.12622 174.9
[M+H-H2O]+ 273.16032 161.7
[M+HCOO]- 335.16126 183.9
[M+CH3COO]- 349.17691 201.6
[M+Na-2H]- 311.13773 171.1
[M]+ 290.16251 170.0
[M]- 290.16361 170.0
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.