CID 54720008

Chembl276097

Structural Information

Molecular Formula
C22H20O5S
SMILES
CC(C)OC(=O)C1=CC=CC=C1CSC2=C(C=C(OC2=O)C3=CC=CC=C3)O
InChI
InChI=1S/C22H20O5S/c1-14(2)26-21(24)17-11-7-6-10-16(17)13-28-20-18(23)12-19(27-22(20)25)15-8-4-3-5-9-15/h3-12,14,23H,13H2,1-2H3
InChIKey
OFYLNXRFGPWUMR-UHFFFAOYSA-N
Compound name
propan-2-yl 2-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.10315 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.11043 193.0
[M+Na]+ 419.09237 200.1
[M-H]- 395.09587 202.5
[M+NH4]+ 414.13697 202.3
[M+K]+ 435.06631 196.4
[M+H-H2O]+ 379.10041 183.8
[M+HCOO]- 441.10135 208.0
[M+CH3COO]- 455.11700 218.0
[M+Na-2H]- 417.07782 192.3
[M]+ 396.10260 199.0
[M]- 396.10370 199.0
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.