CID 15892

3,4,5-trimethoxybenzonitrile

Structural Information

Molecular Formula

C₁₀H₁₁NO₃

SMILES

COC1=CC(=CC(=C1OC)OC)C#N

InChI

InChI=1S/C10H11NO3/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-5H,1-3H3

InChIKey

OSBQUSPVORCDCU-UHFFFAOYSA-N

Compound name

3,4,5-trimethoxybenzonitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 219
Patents: 193.0739 Da
Monoisotopic Mass: 1.2
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]+	194.081176	136.7
[M+Na]+	216.063118	148.2
[M-H]-	192.066624	140.8
[M+NH4]+	211.107723	155.0
[M+K]+	232.037058	146.8
[M+H-H2O]+	176.071160	124.7
[M+HCOO]-	238.072101	158.1
[M+CH3COO]-	252.087751	197.0
[M+Na-2H]-	214.048566	142.3
[M]+	193.07335142	136.9
[M]-	193.07444858	136.9

Literature stripe

literature stripe

Patent stripe

patents stripe