CID 62087

3-mercapto-2-butanol

Structural Information

Molecular Formula

SMILES

CC(C(C)S)O

InChI

InChI=1S/C4H10OS/c1-3(5)4(2)6/h3-6H,1-2H3

InChIKey

MJQWABQELVFQJL-UHFFFAOYSA-N

Compound name

3-sulfanylbutan-2-ol

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 1
References: 3683
Patents: 106.045235 Da
Monoisotopic Mass: 0.7
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]+	107.052511	119.9
[M+Na]+	129.034453	126.9
[M-H]-	105.037959	119.4
[M+NH4]+	124.079058	142.8
[M+K]+	145.008393	126.7
[M+H-H2O]+	89.042495	115.9
[M+HCOO]-	151.043436	135.4
[M+CH3COO]-	165.059086	166.1
[M+Na-2H]-	127.019901	121.5
[M]+	106.04468642	120.7
[M]-	106.04578358	120.7

Literature stripe

literature stripe

Patent stripe

patents stripe