CID 54719998

6-bzdioxin-4oh-3phs-2-pyranone deriv.

Structural Information

Molecular Formula
C22H20O5S
SMILES
CC(C)(C)C1=CC=CC=C1SC2=C(C=C(OC2=O)C3=CC4=C(C=C3)OCO4)O
InChI
InChI=1S/C22H20O5S/c1-22(2,3)14-6-4-5-7-19(14)28-20-15(23)11-17(27-21(20)24)13-8-9-16-18(10-13)26-12-25-16/h4-11,23H,12H2,1-3H3
InChIKey
RFVLXUBNYBTHDG-UHFFFAOYSA-N
Compound name
6-(1,3-benzodioxol-5-yl)-3-(2-tert-butylphenyl)sulfanyl-4-hydroxypyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.10315 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.11043 193.5
[M+Na]+ 419.09237 203.4
[M-H]- 395.09587 206.1
[M+NH4]+ 414.13697 204.0
[M+K]+ 435.06631 202.1
[M+H-H2O]+ 379.10041 187.4
[M+HCOO]- 441.10135 206.7
[M+CH3COO]- 455.11700 204.9
[M+Na-2H]- 417.07782 196.1
[M]+ 396.10260 201.1
[M]- 396.10370 201.1
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.