CID 102545

1-mercapto-2-propanol

Structural Information

Molecular Formula

SMILES

CC(CS)O

InChI

InChI=1S/C3H8OS/c1-3(4)2-5/h3-5H,2H2,1H3

InChIKey

FETFXNFGOYOOSP-UHFFFAOYSA-N

Compound name

1-sulfanylpropan-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 4310
Patents: 92.02959 Da
Monoisotopic Mass: 0.3
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]+	93.036866	115.2
[M+Na]+	115.01881	122.9
[M-H]-	91.022314	114.8
[M+NH4]+	110.06341	138.7
[M+K]+	130.99275	122.5
[M+H-H2O]+	75.026850	111.3
[M+HCOO]-	137.02779	132.1
[M+CH3COO]-	151.04344	162.2
[M+Na-2H]-	113.00426	118.4
[M]+	92.029041	116.3
[M]-	92.030139	116.3

Literature stripe

literature stripe

Patent stripe

patents stripe