CID 78150

Isothiochroman-4-one

Structural Information

Molecular Formula
C9H8OS
SMILES
C1C2=CC=CC=C2C(=O)CS1
InChI
InChI=1S/C9H8OS/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-4H,5-6H2
InChIKey
WXGFRIMZEZRKFH-UHFFFAOYSA-N
Compound name
1H-isothiochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

308
Patents

164.02959 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.03687 128.7
[M+Na]+ 187.01881 137.1
[M-H]- 163.02231 133.4
[M+NH4]+ 182.06341 151.1
[M+K]+ 202.99275 134.0
[M+H-H2O]+ 147.02685 123.6
[M+HCOO]- 209.02779 145.7
[M+CH3COO]- 223.04344 142.6
[M+Na-2H]- 185.00426 134.6
[M]+ 164.02904 128.1
[M]- 164.03014 128.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.