CID 54711484

Chembl14578

Structural Information

Molecular Formula
C20H16O5S
SMILES
C1COC2=C(O1)C=CC(=C2)C3=CC(=C(C(=O)O3)SCC4=CC=CC=C4)O
InChI
InChI=1S/C20H16O5S/c21-15-11-17(14-6-7-16-18(10-14)24-9-8-23-16)25-20(22)19(15)26-12-13-4-2-1-3-5-13/h1-7,10-11,21H,8-9,12H2
InChIKey
JFFNKJAWFVAUCN-UHFFFAOYSA-N
Compound name
3-benzylsulfanyl-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxypyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

368.07184 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.07912 183.3
[M+Na]+ 391.06106 191.8
[M-H]- 367.06456 194.9
[M+NH4]+ 386.10566 192.3
[M+K]+ 407.03500 190.2
[M+H-H2O]+ 351.06910 174.7
[M+HCOO]- 413.07004 196.4
[M+CH3COO]- 427.08569 194.1
[M+Na-2H]- 389.04651 188.2
[M]+ 368.07129 187.8
[M]- 368.07239 187.8
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

patents stripe