CID 45356721

4-(4-bromophenyl)-1-[(tert-butoxy)carbonyl]piperidine-4-carboxylic acid

Structural Information

Molecular Formula
C17H22BrNO4
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)(C2=CC=C(C=C2)Br)C(=O)O
InChI
InChI=1S/C17H22BrNO4/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
NBRDDWSLECLUEC-UHFFFAOYSA-N
Compound name
4-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

383.0732 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.080476 180.5
[M+Na]+ 406.062418 188.1
[M-H]- 382.065924 186.3
[M+NH4]+ 401.107023 195.8
[M+K]+ 422.036358 177.8
[M+H-H2O]+ 366.070460 180.0
[M+HCOO]- 428.071401 192.4
[M+CH3COO]- 442.087051 209.4
[M+Na-2H]- 404.047866 183.4
[M]+ 383.07265142 197.5
[M]- 383.07374858 197.5
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