CID 16218272

912617-73-3

Structural Information

Molecular Formula
C20H28BrNO4
SMILES
CCOC(=O)C1(CCN(CC1)C(=O)OC(C)(C)C)CC2=CC=C(C=C2)Br
InChI
InChI=1S/C20H28BrNO4/c1-5-25-17(23)20(14-15-6-8-16(21)9-7-15)10-12-22(13-11-20)18(24)26-19(2,3)4/h6-9H,5,10-14H2,1-4H3
InChIKey
DVFVYGOJZOUJJB-UHFFFAOYSA-N
Compound name
1-O-tert-butyl 4-O-ethyl 4-[(4-bromophenyl)methyl]piperidine-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

69
Patents

425.12018 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.12746 190.2
[M+Na]+ 448.10940 190.5
[M+NH4]+ 443.15400 193.3
[M+K]+ 464.08334 190.1
[M-H]- 424.11290 189.6
[M+Na-2H]- 446.09485 192.3
[M]+ 425.11963 188.9
[M]- 425.12073 188.9
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