CID 57501069

Nbome-mescaline

Structural Information

Molecular Formula

C₁₉H₂₅NO₄

SMILES

COC1=CC=CC=C1CNCCC2=CC(=C(C(=C2)OC)OC)OC

InChI

InChI=1S/C19H25NO4/c1-21-16-8-6-5-7-15(16)13-20-10-9-14-11-17(22-2)19(24-4)18(12-14)23-3/h5-8,11-12,20H,9-10,13H2,1-4H3

InChIKey

USPSMWCGHVXKMN-UHFFFAOYSA-N

Compound name

N-[(2-methoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)ethanamine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 71
Patents: 331.17834 Da
Monoisotopic Mass: 3.1
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]+	332.185616	179.0
[M+Na]+	354.167558	185.7
[M-H]-	330.171064	185.7
[M+NH4]+	349.212163	192.9
[M+K]+	370.141498	183.2
[M+H-H2O]+	314.175600	170.0
[M+HCOO]-	376.176541	203.4
[M+CH3COO]-	390.192191	214.8
[M+Na-2H]-	352.153006	181.9
[M]+	331.17779142	186.3
[M]-	331.17888858	186.3

Literature stripe

literature stripe

Patent stripe

patents stripe