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

4
Patents

383.0732 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.08048 180.5
[M+Na]+ 406.06242 188.1
[M-H]- 382.06592 186.3
[M+NH4]+ 401.10702 195.8
[M+K]+ 422.03636 177.8
[M+H-H2O]+ 366.07046 180.0
[M+HCOO]- 428.07140 192.4
[M+CH3COO]- 442.08705 209.4
[M+Na-2H]- 404.04787 183.4
[M]+ 383.07265 197.5
[M]- 383.07375 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