CID 25134317

Anti-inflammatory agent 1

Structural Information

Molecular Formula
C17H16O3S
SMILES
CCSC1C(=CC2=C(O1)C=C(C=C2)O)C3=CC=C(C=C3)O
InChI
InChI=1S/C17H16O3S/c1-2-21-17-15(11-3-6-13(18)7-4-11)9-12-5-8-14(19)10-16(12)20-17/h3-10,17-19H,2H2,1H3
InChIKey
XXNXGFNAEVNSQA-UHFFFAOYSA-N
Compound name
2-ethylsulfanyl-3-(4-hydroxyphenyl)-2H-chromen-7-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

300.082 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.089276 165.7
[M+Na]+ 323.071218 174.3
[M-H]- 299.074724 171.8
[M+NH4]+ 318.115823 180.2
[M+K]+ 339.045158 169.7
[M+H-H2O]+ 283.079260 158.9
[M+HCOO]- 345.080201 179.3
[M+CH3COO]- 359.095851 176.9
[M+Na-2H]- 321.056666 169.2
[M]+ 300.08145142 168.3
[M]- 300.08254858 168.3
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

patents stripe