CID 2758400

3,4-dimethoxybenzyl isothiocyanate

Structural Information

Molecular Formula

C₁₀H₁₁NO₂S

SMILES

COC1=C(C=C(C=C1)CN=C=S)OC

InChI

InChI=1S/C10H11NO2S/c1-12-9-4-3-8(6-11-7-14)5-10(9)13-2/h3-5H,6H2,1-2H3

InChIKey

MTKPIGBIMQONMN-UHFFFAOYSA-N

Compound name

4-(isothiocyanatomethyl)-1,2-dimethoxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 209.05106 Da
Monoisotopic Mass: 2.8
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]+	210.05834	144.9
[M+Na]+	232.04028	157.3
[M+NH4]+	227.08488	153.5
[M+K]+	248.01422	148.2
[M-H]-	208.04378	147.9
[M+Na-2H]-	230.02573	151.3
[M]+	209.05051	147.9
[M]-	209.05161	147.9

Literature stripe

literature stripe

Patent stripe

patents stripe