CID 4215938

13700-15-7

Structural Information

Molecular Formula

C₃H₆O₄S₂

SMILES

CS(=O)(=O)SCC(=O)O

InChI

InChI=1S/C3H6O4S2/c1-9(6,7)8-2-3(4)5/h2H2,1H3,(H,4,5)

InChIKey

ASUZQXBECRATCB-UHFFFAOYSA-N

Compound name

2-methylsulfonylsulfanylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 169.97075 Da
Monoisotopic Mass: -0.4
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]+	170.97803	130.6
[M+Na]+	192.95997	138.5
[M-H]-	168.96347	129.6
[M+NH4]+	188.00457	150.3
[M+K]+	208.93391	135.9
[M+H-H2O]+	152.96801	126.1
[M+HCOO]-	214.96895	141.2
[M+CH3COO]-	228.98460	171.0
[M+Na-2H]-	190.94542	132.4
[M]+	169.97020	133.8
[M]-	169.97130	133.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe