CID 3009441

Chembl113911

Structural Information

Molecular Formula
C13H12O4S
SMILES
CC1=CC(=O)SC2=C1C=CC3=C2[C@H]([C@H](CO3)O)O
InChI
InChI=1S/C13H12O4S/c1-6-4-10(15)18-13-7(6)2-3-9-11(13)12(16)8(14)5-17-9/h2-4,8,12,14,16H,5H2,1H3/t8-,12-/m0/s1
InChIKey
UTDYOIFYQZCVLJ-UFBFGSQYSA-N
Compound name
(9S,10R)-9,10-dihydroxy-4-methyl-9,10-dihydro-8H-thiopyrano[2,3-f]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

264.04562 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.05290 151.2
[M+Na]+ 287.03484 161.3
[M-H]- 263.03834 155.4
[M+NH4]+ 282.07944 168.6
[M+K]+ 303.00878 157.9
[M+H-H2O]+ 247.04288 146.0
[M+HCOO]- 309.04382 163.3
[M+CH3COO]- 323.05947 163.5
[M+Na-2H]- 285.02029 156.3
[M]+ 264.04507 153.8
[M]- 264.04617 153.8
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

No patent data available for this compound.