CID 42143

Nipecotic acid, 1-methyl-4-phenyl-, methyl ester, hydrobromide, (e)-(+-)-

Structural Information

Molecular Formula
C14H19NO2
SMILES
CN1CCC([C@@H](C1)C(=O)OC)C2=CC=CC=C2
InChI
InChI=1S/C14H19NO2/c1-15-9-8-12(11-6-4-3-5-7-11)13(10-15)14(16)17-2/h3-7,12-13H,8-10H2,1-2H3/t12?,13-/m1/s1
InChIKey
WMVXAQQBRYETCJ-ZGTCLIOFSA-N
Compound name
methyl (3S)-1-methyl-4-phenylpiperidine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

233.14159 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.148866 154.1
[M+Na]+ 256.130808 159.5
[M-H]- 232.134314 158.7
[M+NH4]+ 251.175413 170.4
[M+K]+ 272.104748 157.1
[M+H-H2O]+ 216.138850 146.0
[M+HCOO]- 278.139791 172.5
[M+CH3COO]- 292.155441 191.4
[M+Na-2H]- 254.116256 156.6
[M]+ 233.14104142 151.6
[M]- 233.14213858 151.6
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.