CID 22228422

1395601-21-4

Structural Information

Molecular Formula
C17H22ClNO4
SMILES
CC(C)(C)OC(=O)N1CCC(C(C1)C2=CC=C(C=C2)Cl)C(=O)O
InChI
InChI=1S/C17H22ClNO4/c1-17(2,3)23-16(22)19-9-8-13(15(20)21)14(10-19)11-4-6-12(18)7-5-11/h4-7,13-14H,8-10H2,1-3H3,(H,20,21)
InChIKey
PFUUNKWBKRROEO-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

339.12375 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.13103 176.7
[M+Na]+ 362.11297 182.4
[M-H]- 338.11647 180.3
[M+NH4]+ 357.15757 189.2
[M+K]+ 378.08691 178.6
[M+H-H2O]+ 322.12101 170.1
[M+HCOO]- 384.12195 186.2
[M+CH3COO]- 398.13760 206.2
[M+Na-2H]- 360.09842 176.3
[M]+ 339.12320 177.2
[M]- 339.12430 177.2
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

patents stripe