CID 211138

22391-04-4

Structural Information

Molecular Formula

C₁₀H₁₂OS

SMILES

CC1=CC=C(C=C1)C2OCCS2

InChI

InChI=1S/C10H12OS/c1-8-2-4-9(5-3-8)10-11-6-7-12-10/h2-5,10H,6-7H2,1H3

InChIKey

ILFTUQCCIXBMTD-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 180.06088 Da
Monoisotopic Mass: 2.5
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]+	181.06816	136.3
[M+Na]+	203.05010	144.4
[M-H]-	179.05360	144.1
[M+NH4]+	198.09470	157.7
[M+K]+	219.02404	143.0
[M+H-H2O]+	163.05814	131.1
[M+HCOO]-	225.05908	154.6
[M+CH3COO]-	239.07473	150.5
[M+Na-2H]-	201.03555	139.0
[M]+	180.06033	136.9
[M]-	180.06143	136.9

Literature stripe

literature stripe

Patent stripe

patents stripe