CID 4661574

36622-33-0

Structural Information

Molecular Formula

C₁₄H₁₉NO₃

SMILES

CC(C)C(C#N)C1=CC(=C(C(=C1)OC)OC)OC

InChI

InChI=1S/C14H19NO3/c1-9(2)11(8-15)10-6-12(16-3)14(18-5)13(7-10)17-4/h6-7,9,11H,1-5H3

InChIKey

BATQRRPXKXQYAX-UHFFFAOYSA-N

Compound name

3-methyl-2-(3,4,5-trimethoxyphenyl)butanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 249.13649 Da
Monoisotopic Mass: 2.9
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]+	250.14377	154.9
[M+Na]+	272.12571	164.3
[M-H]-	248.12921	158.5
[M+NH4]+	267.17031	171.0
[M+K]+	288.09965	162.9
[M+H-H2O]+	232.13375	142.4
[M+HCOO]-	294.13469	173.3
[M+CH3COO]-	308.15034	209.3
[M+Na-2H]-	270.11116	156.2
[M]+	249.13594	155.2
[M]-	249.13704	155.2

Literature stripe

literature stripe

Patent stripe

patents stripe