CID 100597

N-acetyl mescaline

Structural Information

Molecular Formula
C13H19NO4
SMILES
CC(=O)NCCC1=CC(=C(C(=C1)OC)OC)OC
InChI
InChI=1S/C13H19NO4/c1-9(15)14-6-5-10-7-11(16-2)13(18-4)12(8-10)17-3/h7-8H,5-6H2,1-4H3,(H,14,15)
InChIKey
SNMFNOQKGANWHD-UHFFFAOYSA-N
Compound name
N-[2-(3,4,5-trimethoxyphenyl)ethyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

253.13141 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.138686 156.6
[M+Na]+ 276.120628 164.0
[M-H]- 252.124134 160.6
[M+NH4]+ 271.165233 174.0
[M+K]+ 292.094568 163.3
[M+H-H2O]+ 236.128670 149.9
[M+HCOO]- 298.129611 180.9
[M+CH3COO]- 312.145261 199.3
[M+Na-2H]- 274.106076 159.7
[M]+ 253.13086142 162.8
[M]- 253.13195858 162.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe