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

70
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 193.1
[M+Na]+ 448.10940 200.0
[M-H]- 424.11290 199.7
[M+NH4]+ 443.15400 207.6
[M+K]+ 464.08334 190.0
[M+H-H2O]+ 408.11744 191.9
[M+HCOO]- 470.11838 205.5
[M+CH3COO]- 484.13403 219.3
[M+Na-2H]- 446.09485 195.0
[M]+ 425.11963 212.7
[M]- 425.12073 212.7
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