CID 68164

Dithiodiglycolic acid

Structural Information

Molecular Formula

C₄H₆O₄S₂

SMILES

C(C(=O)O)SSCC(=O)O

InChI

InChI=1S/C4H6O4S2/c5-3(6)1-9-10-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)

InChIKey

DLLMHEDYJQACRM-UHFFFAOYSA-N

Compound name

2-(carboxymethyldisulfanyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 4514
Patents: 181.97075 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]+	182.97803	133.9
[M+Na]+	204.95997	140.0
[M-H]-	180.96347	131.0
[M+NH4]+	200.00457	152.2
[M+K]+	220.93391	136.9
[M+H-H2O]+	164.96801	128.8
[M+HCOO]-	226.96895	142.8
[M+CH3COO]-	240.98460	172.8
[M+Na-2H]-	202.94542	133.1
[M]+	181.97020	136.2
[M]-	181.97130	136.2

Literature stripe

literature stripe

Patent stripe

patents stripe