CID 22291066

4-(3-carboxy-phenoxy)-piperidine-1-carboxylic acid tert-butyl ester

Structural Information

Molecular Formula
C17H23NO5
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)OC2=CC=CC(=C2)C(=O)O
InChI
InChI=1S/C17H23NO5/c1-17(2,3)23-16(21)18-9-7-13(8-10-18)22-14-6-4-5-12(11-14)15(19)20/h4-6,11,13H,7-10H2,1-3H3,(H,19,20)
InChIKey
GUHLCCZKORFGQB-UHFFFAOYSA-N
Compound name
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

321.15762 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.16490 174.7
[M+Na]+ 344.14684 178.4
[M-H]- 320.15034 177.8
[M+NH4]+ 339.19144 186.5
[M+K]+ 360.12078 177.0
[M+H-H2O]+ 304.15488 166.8
[M+HCOO]- 366.15582 188.7
[M+CH3COO]- 380.17147 203.5
[M+Na-2H]- 342.13229 175.4
[M]+ 321.15707 173.9
[M]- 321.15817 173.9
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