CID 65787

Ritiometan

Structural Information

Molecular Formula

C₇H₁₀O₆S₃

SMILES

C(C(=O)O)SC(SCC(=O)O)SCC(=O)O

InChI

InChI=1S/C7H10O6S3/c8-4(9)1-14-7(15-2-5(10)11)16-3-6(12)13/h7H,1-3H2,(H,8,9)(H,10,11)(H,12,13)

InChIKey

ZBNBQISDCFIEQC-UHFFFAOYSA-N

Compound name

2-[bis(carboxymethylsulfanyl)methylsulfanyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 154
Patents: 285.96396 Da
Monoisotopic Mass: 1.2
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]+	286.97124	157.5
[M+Na]+	308.95318	160.3
[M+NH4]+	303.99778	161.2
[M+K]+	324.92712	155.2
[M-H]-	284.95668	152.2
[M+Na-2H]-	306.93863	153.9
[M]+	285.96341	157.0
[M]-	285.96451	157.0

Literature stripe

literature stripe

Patent stripe

patents stripe