CID 88933341

2-{[(ethylsulfanyl)methanethioyl]sulfanyl}propanoic acid

Structural Information

Molecular Formula

C₆H₁₀O₂S₃

SMILES

CCSC(=S)SC(C)C(=O)O

InChI

InChI=1S/C6H10O2S3/c1-3-10-6(9)11-4(2)5(7)8/h4H,3H2,1-2H3,(H,7,8)

InChIKey

WRYYRWJWFQIMSN-UHFFFAOYSA-N

Compound name

2-ethylsulfanylcarbothioylsulfanylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
Patents: 209.9843 Da
Monoisotopic Mass: 2.6
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]+	210.99158	141.4
[M+Na]+	232.97352	146.7
[M-H]-	208.97702	139.1
[M+NH4]+	228.01812	159.0
[M+K]+	248.94746	141.6
[M+H-H2O]+	192.98156	135.9
[M+HCOO]-	254.98250	143.3
[M+CH3COO]-	268.99815	182.7
[M+Na-2H]-	230.95897	137.9
[M]+	209.98375	141.9
[M]-	209.98485	141.9

Literature stripe

literature stripe

Patent stripe

patents stripe