CID 29926

Brn 1533351

Structural Information

Molecular Formula

C₁₅H₂₃NO

SMILES

CCCCC1(CN(C1)C)C2=CC(=CC=C2)OC

InChI

InChI=1S/C15H23NO/c1-4-5-9-15(11-16(2)12-15)13-7-6-8-14(10-13)17-3/h6-8,10H,4-5,9,11-12H2,1-3H3

InChIKey

CPEOTVWFSNUGSR-UHFFFAOYSA-N

Compound name

3-butyl-3-(3-methoxyphenyl)-1-methylazetidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 233.17796 Da
Monoisotopic Mass: 3.7
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]+	234.18524	154.5
[M+Na]+	256.16718	160.7
[M-H]-	232.17068	159.6
[M+NH4]+	251.21178	167.1
[M+K]+	272.14112	161.0
[M+H-H2O]+	216.17522	142.9
[M+HCOO]-	278.17616	174.4
[M+CH3COO]-	292.19181	196.9
[M+Na-2H]-	254.15263	158.9
[M]+	233.17741	165.3
[M]-	233.17851	165.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe