CID 824876

28035-02-1

Structural Information

Molecular Formula

C₁₁H₁₂OS

SMILES

CC1(CC(=O)C2=CC=CC=C2S1)C

InChI

InChI=1S/C11H12OS/c1-11(2)7-9(12)8-5-3-4-6-10(8)13-11/h3-6H,7H2,1-2H3

InChIKey

FJMCSSKIPWJNLP-UHFFFAOYSA-N

Compound name

2,2-dimethyl-3H-thiochromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 192.06088 Da
Monoisotopic Mass: 2.5
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]+	193.06816	137.2
[M+Na]+	215.05010	146.3
[M-H]-	191.05360	142.1
[M+NH4]+	210.09470	160.7
[M+K]+	231.02404	143.1
[M+H-H2O]+	175.05814	132.4
[M+HCOO]-	237.05908	153.4
[M+CH3COO]-	251.07473	182.2
[M+Na-2H]-	213.03555	142.7
[M]+	192.06033	138.0
[M]-	192.06143	138.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe