CID 26650

Trocimine

Structural Information

Molecular Formula

C₁₇H₂₅NO₄

SMILES

COC1=CC(=CC(=C1OC)OC)C(=O)N2CCCCCCC2

InChI

InChI=1S/C17H25NO4/c1-20-14-11-13(12-15(21-2)16(14)22-3)17(19)18-9-7-5-4-6-8-10-18/h11-12H,4-10H2,1-3H3

InChIKey

WZSDNEJJUSYNSG-UHFFFAOYSA-N

Compound name

azocan-1-yl-(3,4,5-trimethoxyphenyl)methanone

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 27
References: 15140
Patents: 307.17834 Da
Monoisotopic Mass: 3.0
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]+	308.185616	165.2
[M+Na]+	330.167558	169.1
[M-H]-	306.171064	167.5
[M+NH4]+	325.212163	171.4
[M+K]+	346.141498	169.3
[M+H-H2O]+	290.175600	160.4
[M+HCOO]-	352.176541	172.9
[M+CH3COO]-	366.192191	231.8
[M+Na-2H]-	328.153006	163.3
[M]+	307.17779142	165.3
[M]-	307.17888858	165.3

Literature stripe

literature stripe

Patent stripe

patents stripe