CID 2377

Bifemelane

Structural Information

Molecular Formula

C₁₈H₂₃NO

SMILES

CNCCCCOC1=CC=CC=C1CC2=CC=CC=C2

InChI

InChI=1S/C18H23NO/c1-19-13-7-8-14-20-18-12-6-5-11-17(18)15-16-9-3-2-4-10-16/h2-6,9-12,19H,7-8,13-15H2,1H3

InChIKey

QSQQPMHPCBLLGX-UHFFFAOYSA-N

Compound name

4-(2-benzylphenoxy)-N-methylbutan-1-amine

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 117
References: 2912
Patents: 269.17798 Da
Monoisotopic Mass: 4.1
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]+	270.18526	165.0
[M+Na]+	292.16720	169.9
[M-H]-	268.17070	170.8
[M+NH4]+	287.21180	180.9
[M+K]+	308.14114	165.5
[M+H-H2O]+	252.17524	156.5
[M+HCOO]-	314.17618	189.3
[M+CH3COO]-	328.19183	202.1
[M+Na-2H]-	290.15265	170.6
[M]+	269.17743	166.6
[M]-	269.17853	166.6

Literature stripe

literature stripe

Patent stripe

patents stripe