CID 58423167

1204176-24-8

Structural Information

Molecular Formula

C₁₇H₂₃BrN₂O₃

SMILES

CC(C)(C)OC(=O)N[C@@H]1CCCN(C1)C2=C(C=CC=C2Br)C=O

InChI

InChI=1S/C17H23BrN2O3/c1-17(2,3)23-16(22)19-13-7-5-9-20(10-13)15-12(11-21)6-4-8-14(15)18/h4,6,8,11,13H,5,7,9-10H2,1-3H3,(H,19,22)/t13-/m1/s1

InChIKey

CAHSFWYLIXESSJ-CYBMUJFWSA-N

Compound name

tert-butyl N-[(3R)-1-(2-bromo-6-formylphenyl)piperidin-3-yl]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 382.0892 Da
Monoisotopic Mass: 3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	383.096476	182.9
[M+Na]+	405.078418	190.3
[M-H]-	381.081924	189.7
[M+NH4]+	400.123023	196.9
[M+K]+	421.052358	179.0
[M+H-H2O]+	365.086460	180.5
[M+HCOO]-	427.087401	197.7
[M+CH3COO]-	441.103051	215.2
[M+Na-2H]-	403.063866	185.4
[M]+	382.08865142	199.8
[M]-	382.08974858	199.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe