CID 165858927

1601476-40-7

Structural Information

Molecular Formula
C17H22BrNO5
SMILES
CC(C)(C)OC(=O)N1CCCC(C1)(C(=O)O)OC2=CC=C(C=C2)Br
InChI
InChI=1S/C17H22BrNO5/c1-16(2,3)24-15(22)19-10-4-9-17(11-19,14(20)21)23-13-7-5-12(18)6-8-13/h5-8H,4,9-11H2,1-3H3,(H,20,21)
InChIKey
QUDRBMWSDIWHIG-UHFFFAOYSA-N
Compound name
3-(4-bromophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.06815 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.07543 182.7
[M+Na]+ 422.05737 190.0
[M-H]- 398.06087 188.4
[M+NH4]+ 417.10197 197.2
[M+K]+ 438.03131 180.4
[M+H-H2O]+ 382.06541 182.0
[M+HCOO]- 444.06635 194.7
[M+CH3COO]- 458.08200 211.4
[M+Na-2H]- 420.04282 185.8
[M]+ 399.06760 201.0
[M]- 399.06870 201.0
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

No patent data available for this compound.