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]+ 291.170336 170.2
[M+Na]+ 313.152278 176.0
[M-H]- 289.155784 175.4
[M+NH4]+ 308.196883 183.0
[M+K]+ 329.126218 174.9
[M+H-H2O]+ 273.160320 161.7
[M+HCOO]- 335.161261 183.9
[M+CH3COO]- 349.176911 201.6
[M+Na-2H]- 311.137726 171.1
[M]+ 290.16251142 170.0
[M]- 290.16360858 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.