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

230
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 129.9
[M+Na]+ 187.01881 143.5
[M+NH4]+ 182.06341 140.9
[M+K]+ 202.99275 133.9
[M-H]- 163.02231 133.7
[M+Na-2H]- 185.00426 137.0
[M]+ 164.02904 133.5
[M]- 164.03014 133.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe