CID 10488827

(2,4,5-trimethoxyphenyl)methanethiol

Structural Information

Molecular Formula

C₁₀H₁₄O₃S

SMILES

COC1=CC(=C(C=C1CS)OC)OC

InChI

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

InChIKey

PDKCUIQKBZNCCO-UHFFFAOYSA-N

Compound name

(2,4,5-trimethoxyphenyl)methanethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 214.06636 Da
Monoisotopic Mass: 2.1
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]+	215.07364	143.0
[M+Na]+	237.05558	152.5
[M-H]-	213.05908	147.6
[M+NH4]+	232.10018	163.1
[M+K]+	253.02952	151.0
[M+H-H2O]+	197.06362	137.2
[M+HCOO]-	259.06456	162.6
[M+CH3COO]-	273.08021	187.6
[M+Na-2H]-	235.04103	145.5
[M]+	214.06581	150.9
[M]-	214.06691	150.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe