CID 53355799

Thiopalmyrone

Structural Information

Molecular Formula

C₇H₁₀O₃S

SMILES

COC1=CC(=O)S[C@H](C1)CO

InChI

InChI=1S/C7H10O3S/c1-10-5-2-6(4-8)11-7(9)3-5/h3,6,8H,2,4H2,1H3/t6-/m1/s1

InChIKey

LDZGBXIHQQUFKM-ZCFIWIBFSA-N

Compound name

(2R)-2-(hydroxymethyl)-4-methoxy-2,3-dihydrothiopyran-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 174.03506 Da
Monoisotopic Mass: 0.3
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]+	175.042336	132.9
[M+Na]+	197.024278	140.6
[M-H]-	173.027784	135.5
[M+NH4]+	192.068883	153.3
[M+K]+	212.998218	138.7
[M+H-H2O]+	157.032320	128.0
[M+HCOO]-	219.033261	149.3
[M+CH3COO]-	233.048911	174.7
[M+Na-2H]-	195.009726	135.3
[M]+	174.03451142	134.0
[M]-	174.03560858	134.0

Literature stripe

literature stripe

Patent stripe

patents stripe