CID 14308

1126-47-2

Structural Information

Molecular Formula

C₅H₆O₄S₂

SMILES

C1C(SSC1C(=O)O)C(=O)O

InChI

InChI=1S/C5H6O4S2/c6-4(7)2-1-3(5(8)9)11-10-2/h2-3H,1H2,(H,6,7)(H,8,9)

InChIKey

OBKGJBFGGPSACP-UHFFFAOYSA-N

Compound name

dithiolane-3,5-dicarboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 18
Patents: 193.97075 Da
Monoisotopic Mass: 0.3
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]+	194.978026	138.6
[M+Na]+	216.959968	145.1
[M-H]-	192.963474	139.2
[M+NH4]+	212.004573	158.5
[M+K]+	232.933908	142.4
[M+H-H2O]+	176.968010	134.4
[M+HCOO]-	238.968951	147.2
[M+CH3COO]-	252.984601	173.2
[M+Na-2H]-	214.945416	135.9
[M]+	193.97020142	138.0
[M]-	193.97129858	138.0

Literature stripe

literature stripe

Patent stripe

patents stripe