CID 5462190

1,2-dihydroxy-5-(methylthio)pent-1-en-3-one

Structural Information

Molecular Formula

C₆H₁₀O₃S

SMILES

CSCCC(=O)/C(=C/O)/O

InChI

InChI=1S/C6H10O3S/c1-10-3-2-5(8)6(9)4-7/h4,7,9H,2-3H2,1H3/b6-4-

InChIKey

CILXJJLQPTUUSS-XQRVVYSFSA-N

Compound name

(Z)-1,2-dihydroxy-5-methylsulfanylpent-1-en-3-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 66
Patents: 162.03506 Da
Monoisotopic Mass: 0.8
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]+	163.042336	134.0
[M+Na]+	185.024278	140.2
[M-H]-	161.027784	131.6
[M+NH4]+	180.068883	153.6
[M+K]+	200.998218	138.0
[M+H-H2O]+	145.032320	129.5
[M+HCOO]-	207.033261	148.3
[M+CH3COO]-	221.048911	170.9
[M+Na-2H]-	183.009726	134.2
[M]+	162.03451142	135.1
[M]-	162.03560858	135.1

Literature stripe

literature stripe

Patent stripe

patents stripe