CID 2769970

1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid

Structural Information

Molecular Formula
C13H13F3N2O4
SMILES
C1CN(CCC1C(=O)O)C2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C13H13F3N2O4/c14-13(15,16)9-1-2-10(11(7-9)18(21)22)17-5-3-8(4-6-17)12(19)20/h1-2,7-8H,3-6H2,(H,19,20)
InChIKey
XBGKHDVIWHAVTQ-UHFFFAOYSA-N
Compound name
1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

43
Patents

318.08273 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.09001 164.6
[M+Na]+ 341.07195 169.8
[M-H]- 317.07545 164.4
[M+NH4]+ 336.11655 175.7
[M+K]+ 357.04589 162.2
[M+H-H2O]+ 301.07999 159.2
[M+HCOO]- 363.08093 178.1
[M+CH3COO]- 377.09658 196.7
[M+Na-2H]- 339.05740 167.8
[M]+ 318.08218 155.2
[M]- 318.08328 155.2
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