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]+ 179.01613 129.9
[M+Na]+ 200.99807 140.6
[M-H]- 177.00157 134.2
[M+NH4]+ 196.04267 151.4
[M+K]+ 216.97201 136.7
[M+H-H2O]+ 161.00611 125.0
[M+HCOO]- 223.00705 148.4
[M+CH3COO]- 237.02270 144.4
[M+Na-2H]- 198.98352 136.7
[M]+ 178.00830 132.1
[M]- 178.00940 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