CID 165746530

En300-37443102

Structural Information

Molecular Formula

C₇H₁₄BrNO

SMILES

C[C@@]1(CCNC[C@@H]1Br)OC

InChI

InChI=1S/C7H14BrNO/c1-7(10-2)3-4-9-5-6(7)8/h6,9H,3-5H2,1-2H3/t6-,7-/m0/s1

InChIKey

VMIHRPPYULBVTB-BQBZGAKWSA-N

Compound name

(3S,4S)-3-bromo-4-methoxy-4-methylpiperidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 207.02588 Da
Monoisotopic Mass: 0.9
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]+	208.033156	137.5
[M+Na]+	230.015098	147.3
[M-H]-	206.018604	140.9
[M+NH4]+	225.059703	160.1
[M+K]+	245.989038	137.2
[M+H-H2O]+	190.023140	138.6
[M+HCOO]-	252.024081	153.7
[M+CH3COO]-	266.039731	179.8
[M+Na-2H]-	228.000546	144.8
[M]+	207.02533142	152.2
[M]-	207.02642858	152.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.