CID 395495

7-mercapto-2h-chromen-2-one

Structural Information

Molecular Formula
C9H6O2S
SMILES
C1=CC(=CC2=C1C=CC(=O)O2)S
InChI
InChI=1S/C9H6O2S/c10-9-4-2-6-1-3-7(12)5-8(6)11-9/h1-5,12H
InChIKey
RKEVGXWCJYWMEX-UHFFFAOYSA-N
Compound name
7-sulfanylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

15
Patents

178.00885 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.01613 129.2
[M+Na]+ 200.99807 140.6
[M-H]- 177.00157 135.7
[M+NH4]+ 196.04267 150.3
[M+K]+ 216.97201 138.7
[M+H-H2O]+ 161.00611 124.1
[M+HCOO]- 223.00705 148.5
[M+CH3COO]- 237.02270 144.6
[M+Na-2H]- 198.98352 137.3
[M]+ 178.00830 133.8
[M]- 178.00940 133.8
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.