CID 177787

4-hydroxy-1-thiocoumarin

Structural Information

Molecular Formula
C9H6O2S
SMILES
C1=CC=C2C(=C1)C(=O)C=C(S2)O
InChI
InChI=1S/C9H6O2S/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,11H
InChIKey
OSIDMAJZERBPOJ-UHFFFAOYSA-N
Compound name
2-hydroxythiochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

294
Patents

178.00885 Da
Monoisotopic Mass

1.9
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

literature stripe

Patent stripe

patents stripe