CID 22239

5955-75-9

Structural Information

Molecular Formula

C₁₁H₁₁NO₄

SMILES

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

InChI

InChI=1S/C11H11NO4/c1-14-9-4-7(8(13)6-12)5-10(15-2)11(9)16-3/h4-5H,1-3H3

InChIKey

NHZLVOHMHLFZLS-UHFFFAOYSA-N

Compound name

3,4,5-trimethoxybenzoyl cyanide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 221.0688 Da
Monoisotopic Mass: 1.4
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]+	222.076076	143.7
[M+Na]+	244.058018	154.6
[M-H]-	220.061524	147.7
[M+NH4]+	239.102623	160.7
[M+K]+	260.031958	153.5
[M+H-H2O]+	204.066060	131.5
[M+HCOO]-	266.067001	164.2
[M+CH3COO]-	280.082651	201.5
[M+Na-2H]-	242.043466	147.6
[M]+	221.06825142	144.3
[M]-	221.06934858	144.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe