CID 4076

Mescaline

Structural Information

Molecular Formula

C₁₁H₁₇NO₃

SMILES

COC1=CC(=CC(=C1OC)OC)CCN

InChI

InChI=1S/C11H17NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4-5,12H2,1-3H3

InChIKey

RHCSKNNOAZULRK-UHFFFAOYSA-N

Compound name

2-(3,4,5-trimethoxyphenyl)ethanamine

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 1108
References: 8213
Patents: 211.12085 Da
Monoisotopic Mass: 0.7
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]+	212.12813	146.0
[M+Na]+	234.11007	154.3
[M-H]-	210.11357	149.7
[M+NH4]+	229.15467	165.0
[M+K]+	250.08401	153.2
[M+H-H2O]+	194.11811	139.7
[M+HCOO]-	256.11905	171.0
[M+CH3COO]-	270.13470	191.2
[M+Na-2H]-	232.09552	150.3
[M]+	211.12030	150.4
[M]-	211.12140	150.4

Literature stripe

literature stripe

Patent stripe

patents stripe