CID 21463372

Thietane-3,3-diyldimethanol

Structural Information

Molecular Formula

C₅H₁₀O₂S

SMILES

C1C(CS1)(CO)CO

InChI

InChI=1S/C5H10O2S/c6-1-5(2-7)3-8-4-5/h6-7H,1-4H2

InChIKey

AUUTXOYRXQOPFB-UHFFFAOYSA-N

Compound name

[3-(hydroxymethyl)thietan-3-yl]methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 134.04015 Da
Monoisotopic Mass: -0.6
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]+	135.047426	122.7
[M+Na]+	157.029368	127.7
[M-H]-	133.032874	123.5
[M+NH4]+	152.073973	138.7
[M+K]+	173.003308	128.9
[M+H-H2O]+	117.037410	113.7
[M+HCOO]-	179.038351	137.0
[M+CH3COO]-	193.054001	168.1
[M+Na-2H]-	155.014816	126.8
[M]+	134.03960142	130.7
[M]-	134.04069858	130.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe