CID 101132

2-methyl-2-phenyl-1,3-oxathiolane

Structural Information

Molecular Formula

C₁₀H₁₂OS

SMILES

CC1(OCCS1)C2=CC=CC=C2

InChI

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

InChIKey

IGPBFEYOHBVXTP-UHFFFAOYSA-N

Compound name

2-methyl-2-phenyl-1,3-oxathiolane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 180.06088 Da
Monoisotopic Mass: 2.3
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]+	181.068156	136.1
[M+Na]+	203.050098	144.2
[M-H]-	179.053604	143.8
[M+NH4]+	198.094703	159.2
[M+K]+	219.024038	143.0
[M+H-H2O]+	163.058140	131.3
[M+HCOO]-	225.059081	154.4
[M+CH3COO]-	239.074731	150.4
[M+Na-2H]-	201.035546	140.8
[M]+	180.06033142	136.6
[M]-	180.06142858	136.6

Literature stripe

literature stripe

Patent stripe

patents stripe