CID 61343116

1248738-16-0

Structural Information

Molecular Formula

C₇H₁₂O₃S

SMILES

CSC1(CCOCC1)C(=O)O

InChI

InChI=1S/C7H12O3S/c1-11-7(6(8)9)2-4-10-5-3-7/h2-5H2,1H3,(H,8,9)

InChIKey

FXDSQCONZZGYOY-UHFFFAOYSA-N

Compound name

4-methylsulfanyloxane-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 176.05072 Da
Monoisotopic Mass: 0.7
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]+	177.05800	135.1
[M+Na]+	199.03994	140.6
[M-H]-	175.04344	137.6
[M+NH4]+	194.08454	155.4
[M+K]+	215.01388	140.7
[M+H-H2O]+	159.04798	130.8
[M+HCOO]-	221.04892	148.3
[M+CH3COO]-	235.06457	173.2
[M+Na-2H]-	197.02539	139.1
[M]+	176.05017	134.3
[M]-	176.05127	134.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.