CID 4690818

137215-27-1

Structural Information

Molecular Formula

C₁₀H₈O₂S

SMILES

CC1=CC(=O)OC2=C1C=CC(=C2)S

InChI

InChI=1S/C10H8O2S/c1-6-4-10(11)12-9-5-7(13)2-3-8(6)9/h2-5,13H,1H3

InChIKey

BYDNGJQDDNBAHI-UHFFFAOYSA-N

Compound name

4-methyl-7-sulfanylchromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 224
Patents: 192.0245 Da
Monoisotopic Mass: 2.4
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]+	193.031776	133.5
[M+Na]+	215.013718	145.3
[M-H]-	191.017224	140.2
[M+NH4]+	210.058323	154.3
[M+K]+	230.987658	143.2
[M+H-H2O]+	175.021760	128.4
[M+HCOO]-	237.022701	152.4
[M+CH3COO]-	251.038351	182.3
[M+Na-2H]-	212.999166	140.4
[M]+	192.02395142	138.8
[M]-	192.02504858	138.8

Literature stripe

literature stripe

Patent stripe

patents stripe