CID 47003491

1308650-41-0

Structural Information

Molecular Formula
C9H10O3S
SMILES
C1CS(=O)(=O)C2=CC=CC=C2[C@@H]1O
InChI
InChI=1S/C9H10O3S/c10-8-5-6-13(11,12)9-4-2-1-3-7(8)9/h1-4,8,10H,5-6H2/t8-/m1/s1
InChIKey
HDWSBBCZEGJIPK-MRVPVSSYSA-N
Compound name
(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

198.03506 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.04234 135.8
[M+Na]+ 221.02428 145.3
[M-H]- 197.02778 139.5
[M+NH4]+ 216.06888 158.2
[M+K]+ 236.99822 142.0
[M+H-H2O]+ 181.03232 131.4
[M+HCOO]- 243.03326 151.7
[M+CH3COO]- 257.04891 177.1
[M+Na-2H]- 219.00973 142.1
[M]+ 198.03451 136.3
[M]- 198.03561 136.3
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.