CID 145915565

2158541-78-5

Structural Information

Molecular Formula
C17H24BrNO3
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)C(C2=CC(=CC=C2)Br)O
InChI
InChI=1S/C17H24BrNO3/c1-17(2,3)22-16(21)19-9-7-12(8-10-19)15(20)13-5-4-6-14(18)11-13/h4-6,11-12,15,20H,7-10H2,1-3H3
InChIKey
HVZTWDMTZOKDAS-UHFFFAOYSA-N
Compound name
tert-butyl 4-[(3-bromophenyl)-hydroxymethyl]piperidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.09396 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.10124 181.8
[M+Na]+ 392.08318 188.4
[M-H]- 368.08668 187.2
[M+NH4]+ 387.12778 195.9
[M+K]+ 408.05712 177.6
[M+H-H2O]+ 352.09122 180.4
[M+HCOO]- 414.09216 193.2
[M+CH3COO]- 428.10781 208.6
[M+Na-2H]- 390.06863 183.0
[M]+ 369.09341 197.5
[M]- 369.09451 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

No patent data available for this compound.