CID 118900

3,4,5-trimethoxyphenyl isothiocyanate

Structural Information

Molecular Formula

C₁₀H₁₁NO₃S

SMILES

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

InChI

InChI=1S/C10H11NO3S/c1-12-8-4-7(11-6-15)5-9(13-2)10(8)14-3/h4-5H,1-3H3

InChIKey

AFWKAIYTSPWWCA-UHFFFAOYSA-N

Compound name

5-isothiocyanato-1,2,3-trimethoxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 217
Patents: 225.04596 Da
Monoisotopic Mass: 3.2
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]+	226.05324	145.2
[M+Na]+	248.03518	154.9
[M-H]-	224.03868	151.1
[M+NH4]+	243.07978	165.0
[M+K]+	264.00912	152.8
[M+H-H2O]+	208.04322	138.7
[M+HCOO]-	270.04416	167.6
[M+CH3COO]-	284.05981	192.7
[M+Na-2H]-	246.02063	148.5
[M]+	225.04541	152.6
[M]-	225.04651	152.6

Literature stripe

literature stripe

Patent stripe

patents stripe