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 157.2
[M+Na]+ 271.10531 161.3
[M-H]- 247.10881 161.9
[M+NH4]+ 266.14991 173.3
[M+K]+ 287.07925 154.9
[M+H-H2O]+ 231.11335 153.8
[M+HCOO]- 293.11429 179.0
[M+CH3COO]- 307.12994 186.7
[M+Na-2H]- 269.09076 160.7
[M]+ 248.11554 153.4
[M]- 248.11664 153.4
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.