CID 517766

1016-19-9

Structural Information

Molecular Formula

C₁₀H₁₁NO₄

SMILES

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

InChI

InChI=1S/C10H11NO4/c1-13-8-4-7(11-6-12)5-9(14-2)10(8)15-3/h4-5H,1-3H3

InChIKey

MJJXWPHZDBIHIM-UHFFFAOYSA-N

Compound name

5-isocyanato-1,2,3-trimethoxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 453
Patents: 209.0688 Da
Monoisotopic Mass: 2.6
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]+	210.07608	140.0
[M+Na]+	232.05802	149.8
[M-H]-	208.06152	145.9
[M+NH4]+	227.10262	159.9
[M+K]+	248.03196	149.5
[M+H-H2O]+	192.06606	133.6
[M+HCOO]-	254.06700	168.1
[M+CH3COO]-	268.08265	191.1
[M+Na-2H]-	230.04347	146.6
[M]+	209.06825	146.9
[M]-	209.06935	146.9

Literature stripe

literature stripe

Patent stripe

patents stripe