CID 108509

3-ethylthiopropane-1,2-diol

Structural Information

Molecular Formula

C₅H₁₂O₂S

SMILES

CCSCC(CO)O

InChI

InChI=1S/C5H12O2S/c1-2-8-4-5(7)3-6/h5-7H,2-4H2,1H3

InChIKey

GILAQKILVGHFPX-UHFFFAOYSA-N

Compound name

3-ethylsulfanylpropane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 113
Patents: 136.0558 Da
Monoisotopic Mass: -0.1
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]+	137.06308	128.2
[M+Na]+	159.04502	134.5
[M-H]-	135.04852	125.9
[M+NH4]+	154.08962	149.1
[M+K]+	175.01896	132.9
[M+H-H2O]+	119.05306	123.8
[M+HCOO]-	181.05400	143.2
[M+CH3COO]-	195.06965	167.5
[M+Na-2H]-	157.03047	130.0
[M]+	136.05525	129.5
[M]-	136.05635	129.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe