CID 225454

1-(2,4-dinitrophenyl)piperidine

Structural Information

Molecular Formula
C11H13N3O4
SMILES
C1CCN(CC1)C2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C11H13N3O4/c15-13(16)9-4-5-10(11(8-9)14(17)18)12-6-2-1-3-7-12/h4-5,8H,1-3,6-7H2
InChIKey
MPGYUYKSTWTQFS-UHFFFAOYSA-N
Compound name
1-(2,4-dinitrophenyl)piperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

13
Patents

251.0906 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.09788 155.2
[M+Na]+ 274.07982 158.4
[M-H]- 250.08332 159.7
[M+NH4]+ 269.12442 168.1
[M+K]+ 290.05376 148.3
[M+H-H2O]+ 234.08786 155.8
[M+HCOO]- 296.08880 176.2
[M+CH3COO]- 310.10445 183.2
[M+Na-2H]- 272.06527 162.7
[M]+ 251.09005 147.6
[M]- 251.09115 147.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe