CID 124707655

6-hydroxy-4h-thiochromen-4-one

Structural Information

Molecular Formula
C9H6O2S
SMILES
C1=CC2=C(C=C1O)C(=O)C=CS2
InChI
InChI=1S/C9H6O2S/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-5,10H
InChIKey
PKQQBCNPWMDBGG-UHFFFAOYSA-N
Compound name
6-hydroxythiochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

178.00885 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.016126 129.9
[M+Na]+ 200.998068 140.6
[M-H]- 177.001574 134.2
[M+NH4]+ 196.042673 151.4
[M+K]+ 216.972008 136.7
[M+H-H2O]+ 161.006110 125.0
[M+HCOO]- 223.007051 148.4
[M+CH3COO]- 237.022701 144.4
[M+Na-2H]- 198.983516 136.7
[M]+ 178.00830142 132.1
[M]- 178.00939858 132.1
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

patents stripe