CID 45074023

644981-89-5

Structural Information

Molecular Formula
C17H22FNO4
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)(C2=CC=C(C=C2)F)C(=O)O
InChI
InChI=1S/C17H22FNO4/c1-16(2,3)23-15(22)19-10-8-17(9-11-19,14(20)21)12-4-6-13(18)7-5-12/h4-7H,8-11H2,1-3H3,(H,20,21)
InChIKey
OBWPBURFIWEBBY-UHFFFAOYSA-N
Compound name
4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

323.1533 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.16058 174.7
[M+Na]+ 346.14252 179.8
[M-H]- 322.14602 176.8
[M+NH4]+ 341.18712 188.6
[M+K]+ 362.11646 177.6
[M+H-H2O]+ 306.15056 167.0
[M+HCOO]- 368.15150 187.6
[M+CH3COO]- 382.16715 203.5
[M+Na-2H]- 344.12797 176.0
[M]+ 323.15275 171.8
[M]- 323.15385 171.8
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