CID 20483

Antibiotic bs 1

Structural Information

Molecular Formula

C₄H₁₀O₂S₃

SMILES

C(CSSSCCO)O

InChI

InChI=1S/C4H10O2S3/c5-1-3-7-9-8-4-2-6/h5-6H,1-4H2

InChIKey

PSTIDNOIODJAFC-UHFFFAOYSA-N

Compound name

2-(2-hydroxyethyltrisulfanyl)ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 127
Patents: 185.9843 Da
Monoisotopic Mass: 0.0
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]+	186.991576	132.7
[M+Na]+	208.973518	138.8
[M-H]-	184.977024	129.1
[M+NH4]+	204.018123	150.8
[M+K]+	224.947458	132.9
[M+H-H2O]+	168.981560	127.5
[M+HCOO]-	230.982501	136.7
[M+CH3COO]-	244.998151	175.1
[M+Na-2H]-	206.958966	132.3
[M]+	185.98375142	133.8
[M]-	185.98484858	133.8

Literature stripe

literature stripe

Patent stripe

patents stripe