CID 90802

22551-26-4

Structural Information

Molecular Formula

C₄H₁₀O₂S

SMILES

CSCC(CO)O

InChI

InChI=1S/C4H10O2S/c1-7-3-4(6)2-5/h4-6H,2-3H2,1H3

InChIKey

FXIHXPKPLPKPJH-UHFFFAOYSA-N

Compound name

3-methylsulfanylpropane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 231
Patents: 122.04015 Da
Monoisotopic Mass: -0.4
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]+	123.047426	123.7
[M+Na]+	145.029368	130.5
[M-H]-	121.032874	121.6
[M+NH4]+	140.073973	145.2
[M+K]+	161.003308	129.2
[M+H-H2O]+	105.037410	119.6
[M+HCOO]-	167.038351	139.0
[M+CH3COO]-	181.054001	164.5
[M+Na-2H]-	143.014816	126.0
[M]+	122.03960142	124.7
[M]-	122.04069858	124.7

Literature stripe

literature stripe

Patent stripe

patents stripe