CID 74949

Acetic acid, 2,2'-[methylenebis(thio)]bis-

Structural Information

Molecular Formula

C₅H₈O₄S₂

SMILES

C(C(=O)O)SCSCC(=O)O

InChI

InChI=1S/C5H8O4S2/c6-4(7)1-10-3-11-2-5(8)9/h1-3H2,(H,6,7)(H,8,9)

InChIKey

CZEVAMMETWVBOD-UHFFFAOYSA-N

Compound name

2-(carboxymethylsulfanylmethylsulfanyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 486
Patents: 195.9864 Da
Monoisotopic Mass: 0.8
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]+	196.99368	138.1
[M+Na]+	218.97562	143.7
[M-H]-	194.97912	135.1
[M+NH4]+	214.02022	155.9
[M+K]+	234.94956	140.4
[M+H-H2O]+	178.98366	132.9
[M+HCOO]-	240.98460	146.7
[M+CH3COO]-	255.00025	175.7
[M+Na-2H]-	216.96107	136.9
[M]+	195.98585	140.7
[M]-	195.98695	140.7

Literature stripe

literature stripe

Patent stripe

patents stripe