CID 548261

4-mercapto-1-butanol

Structural Information

Molecular Formula

SMILES

C(CCS)CO

InChI

InChI=1S/C4H10OS/c5-3-1-2-4-6/h5-6H,1-4H2

InChIKey

NEJMTSWXTZREOC-UHFFFAOYSA-N

Compound name

4-sulfanylbutan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 4099
Patents: 106.045235 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]+	107.05251	119.9
[M+Na]+	129.03445	130.1
[M+NH4]+	124.07906	129.0
[M+K]+	145.00839	122.5
[M-H]-	105.03796	119.8
[M+Na-2H]-	127.01990	123.4
[M]+	106.04469	121.6
[M]-	106.04578	121.6

Literature stripe

literature stripe

Patent stripe

patents stripe