CID 586043

3-methyl-3,4-dihydro-2h-1-benzothiopyran-4-one

Structural Information

Molecular Formula

C₁₀H₁₀OS

SMILES

CC1CSC2=CC=CC=C2C1=O

InChI

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

InChIKey

XCJJYQRFPYKZAU-UHFFFAOYSA-N

Compound name

3-methyl-2,3-dihydrothiochromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 178.04524 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]+	179.052516	132.8
[M+Na]+	201.034458	141.6
[M-H]-	177.037964	137.7
[M+NH4]+	196.079063	155.0
[M+K]+	217.008398	138.3
[M+H-H2O]+	161.042500	127.7
[M+HCOO]-	223.043441	149.4
[M+CH3COO]-	237.059091	179.7
[M+Na-2H]-	199.019906	137.6
[M]+	178.04469142	133.0
[M]-	178.04578858	133.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe