CID 201586

Nsc 11953

Structural Information

Molecular Formula
C13H16N2O3
SMILES
C1CCN(C1)CCC(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H16N2O3/c16-13(7-10-14-8-1-2-9-14)11-3-5-12(6-4-11)15(17)18/h3-6H,1-2,7-10H2
InChIKey
JQALEHUXWPLHJW-UHFFFAOYSA-N
Compound name
1-(4-nitrophenyl)-3-pyrrolidin-1-ylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.11609 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.12337 155.6
[M+Na]+ 271.10531 166.6
[M+NH4]+ 266.14991 162.9
[M+K]+ 287.07925 165.1
[M-H]- 247.10881 159.0
[M+Na-2H]- 269.09076 161.0
[M]+ 248.11554 157.7
[M]- 248.11664 157.7
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.