CID 61338558

50289-21-9

Structural Information

Molecular Formula

C₆H₁₀O₃S

SMILES

C1CSCCC1(C(=O)O)O

InChI

InChI=1S/C6H10O3S/c7-5(8)6(9)1-3-10-4-2-6/h9H,1-4H2,(H,7,8)

InChIKey

FZYKJBAASYSRCW-UHFFFAOYSA-N

Compound name

4-hydroxythiane-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 162.03506 Da
Monoisotopic Mass: 0.1
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]+	163.042336	132.4
[M+Na]+	185.024278	137.7
[M-H]-	161.027784	132.7
[M+NH4]+	180.068883	153.6
[M+K]+	200.998218	136.1
[M+H-H2O]+	145.032320	128.5
[M+HCOO]-	207.033261	144.9
[M+CH3COO]-	221.048911	167.6
[M+Na-2H]-	183.009726	135.3
[M]+	162.03451142	128.8
[M]-	162.03560858	128.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe