CID 15120785

6-(methylthio)-1-indanone

Structural Information

Molecular Formula

C₁₀H₁₀OS

SMILES

CSC1=CC2=C(CCC2=O)C=C1

InChI

InChI=1S/C10H10OS/c1-12-8-4-2-7-3-5-10(11)9(7)6-8/h2,4,6H,3,5H2,1H3

InChIKey

NHJZHQRRHNSFCH-UHFFFAOYSA-N

Compound name

6-methylsulfanyl-2,3-dihydroinden-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 178.04524 Da
Monoisotopic Mass: 2.2
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]+	179.052516	135.2
[M+Na]+	201.034458	145.3
[M-H]-	177.037964	140.6
[M+NH4]+	196.079063	159.5
[M+K]+	217.008398	142.0
[M+H-H2O]+	161.042500	130.8
[M+HCOO]-	223.043441	154.1
[M+CH3COO]-	237.059091	179.3
[M+Na-2H]-	199.019906	138.2
[M]+	178.04469142	137.8
[M]-	178.04578858	137.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe