CID 72153

Tolmesoxide

Structural Information

Molecular Formula

C₁₀H₁₄O₃S

SMILES

CC1=CC(=C(C=C1S(=O)C)OC)OC

InChI

InChI=1S/C10H14O3S/c1-7-5-8(12-2)9(13-3)6-10(7)14(4)11/h5-6H,1-4H3

InChIKey

OZNTVIXYGTUPJY-UHFFFAOYSA-N

Compound name

1,2-dimethoxy-4-methyl-5-methylsulfinylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 16
References: 46
Patents: 214.06636 Da
Monoisotopic Mass: 1.4
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	142.2
[M+Na]+	237.05558	151.7
[M-H]-	213.05908	146.9
[M+NH4]+	232.10018	162.1
[M+K]+	253.02952	150.0
[M+H-H2O]+	197.06362	136.6
[M+HCOO]-	259.06456	160.9
[M+CH3COO]-	273.08021	187.7
[M+Na-2H]-	235.04103	143.6
[M]+	214.06581	148.8
[M]-	214.06691	148.8

Literature stripe

literature stripe

Patent stripe

patents stripe