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

literature stripe

Patent stripe

patents stripe