CID 3044638

4-piperidinecarboxylic acid, 4-amino-1-(phenylmethyl)-, butyl ester, ethanedioate (1:2)

Structural Information

Molecular Formula
C17H26N2O2
SMILES
CCCCOC(=O)C1(CCN(CC1)CC2=CC=CC=C2)N
InChI
InChI=1S/C17H26N2O2/c1-2-3-13-21-16(20)17(18)9-11-19(12-10-17)14-15-7-5-4-6-8-15/h4-8H,2-3,9-14,18H2,1H3
InChIKey
NOQKNOUFQFHYCT-UHFFFAOYSA-N
Compound name
butyl 4-amino-1-benzylpiperidine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.19943 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.20671 172.0
[M+Na]+ 313.18865 175.1
[M-H]- 289.19215 175.3
[M+NH4]+ 308.23325 187.0
[M+K]+ 329.16259 172.0
[M+H-H2O]+ 273.19669 163.4
[M+HCOO]- 335.19763 189.7
[M+CH3COO]- 349.21328 203.0
[M+Na-2H]- 311.17410 174.0
[M]+ 290.19888 168.7
[M]- 290.19998 168.7
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

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