CID 10608677

(2,4,6-trimethoxyphenyl)methanethiol

Structural Information

Molecular Formula

C₁₀H₁₄O₃S

SMILES

COC1=CC(=C(C(=C1)OC)CS)OC

InChI

InChI=1S/C10H14O3S/c1-11-7-4-9(12-2)8(6-14)10(5-7)13-3/h4-5,14H,6H2,1-3H3

InChIKey

WBBBQLNBASXWLG-UHFFFAOYSA-N

Compound name

(2,4,6-trimethoxyphenyl)methanethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 95
Patents: 214.06636 Da
Monoisotopic Mass: 1.9
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]+	215.073636	143.0
[M+Na]+	237.055578	152.5
[M-H]-	213.059084	147.6
[M+NH4]+	232.100183	163.1
[M+K]+	253.029518	151.0
[M+H-H2O]+	197.063620	137.2
[M+HCOO]-	259.064561	162.6
[M+CH3COO]-	273.080211	187.6
[M+Na-2H]-	235.041026	145.5
[M]+	214.06581142	150.9
[M]-	214.06690858	150.9

Literature stripe

literature stripe

Patent stripe

patents stripe