CID 5188691

3,4,5-trimethoxybenzyl isocyanate

Structural Information

Molecular Formula

C₁₁H₁₃NO₄

SMILES

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

InChI

InChI=1S/C11H13NO4/c1-14-9-4-8(6-12-7-13)5-10(15-2)11(9)16-3/h4-5H,6H2,1-3H3

InChIKey

CBXFFUMFHYJVAW-UHFFFAOYSA-N

Compound name

5-(isocyanatomethyl)-1,2,3-trimethoxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 70
Patents: 223.08446 Da
Monoisotopic Mass: 2.2
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]+	224.09174	147.1
[M+Na]+	246.07368	159.3
[M+NH4]+	241.11828	154.0
[M+K]+	262.04762	153.4
[M-H]-	222.07718	148.9
[M+Na-2H]-	244.05913	153.0
[M]+	223.08391	149.2
[M]-	223.08501	149.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe