CID 21067

1-methyl-4-phenylisonipecotic acid ethyl ester 1-oxide hydrochloride

Structural Information

Molecular Formula
C15H21NO3
SMILES
CCOC(=O)C1(CC[N+](CC1)(C)[O-])C2=CC=CC=C2
InChI
InChI=1S/C15H21NO3/c1-3-19-14(17)15(13-7-5-4-6-8-13)9-11-16(2,18)12-10-15/h4-8H,3,9-12H2,1-2H3
InChIKey
YYHWYXQYNPKPQL-UHFFFAOYSA-N
Compound name
ethyl 1-methyl-1-oxido-4-phenylpiperidin-1-ium-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

263.15213 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.15941 161.0
[M+Na]+ 286.14135 165.9
[M-H]- 262.14485 164.3
[M+NH4]+ 281.18595 178.9
[M+K]+ 302.11529 158.9
[M+H-H2O]+ 246.14939 158.7
[M+HCOO]- 308.15033 178.1
[M+CH3COO]- 322.16598 184.5
[M+Na-2H]- 284.12680 167.3
[M]+ 263.15158 156.4
[M]- 263.15268 156.4
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