CID 4868411

1-(2-nitrophenyl)piperidine-4-carboxylic acid

Structural Information

Molecular Formula
C12H14N2O4
SMILES
C1CN(CCC1C(=O)O)C2=CC=CC=C2[N+](=O)[O-]
InChI
InChI=1S/C12H14N2O4/c15-12(16)9-5-7-13(8-6-9)10-3-1-2-4-11(10)14(17)18/h1-4,9H,5-8H2,(H,15,16)
InChIKey
KFUXTZKDCWHNGQ-UHFFFAOYSA-N
Compound name
1-(2-nitrophenyl)piperidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

56
Patents

250.09535 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.10263 153.3
[M+Na]+ 273.08457 157.4
[M-H]- 249.08807 156.8
[M+NH4]+ 268.12917 166.9
[M+K]+ 289.05851 150.9
[M+H-H2O]+ 233.09261 150.1
[M+HCOO]- 295.09355 172.0
[M+CH3COO]- 309.10920 184.7
[M+Na-2H]- 271.07002 158.0
[M]+ 250.09480 147.2
[M]- 250.09590 147.2
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