CID 21916

Bufenadrine

Structural Information

Molecular Formula

C₂₁H₂₉NO

SMILES

CC(C)(C)C1=CC=CC=C1C(C2=CC=CC=C2)OCCN(C)C

InChI

InChI=1S/C21H29NO/c1-21(2,3)19-14-10-9-13-18(19)20(23-16-15-22(4)5)17-11-7-6-8-12-17/h6-14,20H,15-16H2,1-5H3

InChIKey

OGNRRAFRDFGFKA-UHFFFAOYSA-N

Compound name

2-[(2-tert-butylphenyl)-phenylmethoxy]-N,N-dimethylethanamine

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 39
Patents: 311.2249 Da
Monoisotopic Mass: 5.1
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]+	312.232176	179.2
[M+Na]+	334.214118	183.1
[M-H]-	310.217624	186.4
[M+NH4]+	329.258723	194.1
[M+K]+	350.188058	180.5
[M+H-H2O]+	294.222160	170.7
[M+HCOO]-	356.223101	200.3
[M+CH3COO]-	370.238751	215.0
[M+Na-2H]-	332.199566	181.8
[M]+	311.22435142	181.9
[M]-	311.22544858	181.9

Literature stripe

literature stripe

Patent stripe

patents stripe