CID 462908

Nsc661127

Structural Information

Molecular Formula

C₅H₁₀O₄S₂

SMILES

C1C(CS(=O)(=O)S1)(CO)CO

InChI

InChI=1S/C5H10O4S2/c6-1-5(2-7)3-10-11(8,9)4-5/h6-7H,1-4H2

InChIKey

WUQNGJYIJLUITN-UHFFFAOYSA-N

Compound name

[4-(hydroxymethyl)-1,1-dioxodithiolan-4-yl]methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 198.00204 Da
Monoisotopic Mass: -1.4
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]+	199.00932	135.7
[M+Na]+	220.99126	144.2
[M-H]-	196.99476	136.3
[M+NH4]+	216.03586	159.4
[M+K]+	236.96520	140.9
[M+H-H2O]+	180.99930	133.6
[M+HCOO]-	243.00024	146.2
[M+CH3COO]-	257.01589	171.0
[M+Na-2H]-	218.97671	138.7
[M]+	198.00149	137.2
[M]-	198.00259	137.2

Literature stripe

literature stripe

Patent stripe

patents stripe