CID 5971432

76691-33-3

Structural Information

Molecular Formula
C15H18N2O3
SMILES
C/C(=C\C1=CC=C(C=C1)[N+](=O)[O-])/C(=O)N2CCCCC2
InChI
InChI=1S/C15H18N2O3/c1-12(15(18)16-9-3-2-4-10-16)11-13-5-7-14(8-6-13)17(19)20/h5-8,11H,2-4,9-10H2,1H3/b12-11+
InChIKey
OLBKOFYAZVZSOY-VAWYXSNFSA-N
Compound name
(E)-2-methyl-3-(4-nitrophenyl)-1-piperidin-1-ylprop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.13174 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.13902 162.2
[M+Na]+ 297.12096 173.7
[M+NH4]+ 292.16556 169.0
[M+K]+ 313.09490 170.3
[M-H]- 273.12446 165.8
[M+Na-2H]- 295.10641 167.7
[M]+ 274.13119 164.4
[M]- 274.13229 164.4
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.