CID 211137

22391-03-3

Structural Information

Molecular Formula

C₁₀H₁₂O₂S

SMILES

COC1=CC=C(C=C1)C2OCCS2

InChI

InChI=1S/C10H12O2S/c1-11-9-4-2-8(3-5-9)10-12-6-7-13-10/h2-5,10H,6-7H2,1H3

InChIKey

NBNWRXAIBYMACK-UHFFFAOYSA-N

Compound name

2-(4-methoxyphenyl)-1,3-oxathiolane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 10
Patents: 196.0558 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]+	197.06308	139.9
[M+Na]+	219.04502	147.8
[M-H]-	195.04852	147.7
[M+NH4]+	214.08962	160.5
[M+K]+	235.01896	146.9
[M+H-H2O]+	179.05306	134.5
[M+HCOO]-	241.05400	158.4
[M+CH3COO]-	255.06965	179.5
[M+Na-2H]-	217.03047	142.7
[M]+	196.05525	141.8
[M]-	196.05635	141.8

Literature stripe

literature stripe

Patent stripe

patents stripe