CID 22752005

4-hydroxy-5-methyl-3(2h)-thiophenone

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)CS1)O

InChI

InChI=1S/C5H6O2S/c1-3-5(7)4(6)2-8-3/h7H,2H2,1H3

InChIKey

GIVVLEIYPVKDNV-UHFFFAOYSA-N

Compound name

4-hydroxy-5-methylthiophen-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 130.00885 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]+	131.01613	124.4
[M+Na]+	152.99807	134.9
[M+NH4]+	148.04267	133.4
[M+K]+	168.97201	129.7
[M-H]-	129.00157	125.3
[M+Na-2H]-	150.98352	128.2
[M]+	130.00830	126.4
[M]-	130.00940	126.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe