CID 54681486

Chembl276671

Structural Information

Molecular Formula
C22H22O3S
SMILES
CC1=CC(=CC(=C1)C2=CC(=C(C(=O)O2)SC3=CC=CC=C3C(C)C)O)C
InChI
InChI=1S/C22H22O3S/c1-13(2)17-7-5-6-8-20(17)26-21-18(23)12-19(25-22(21)24)16-10-14(3)9-15(4)11-16/h5-13,23H,1-4H3
InChIKey
PQLMBHNVFJYRDU-UHFFFAOYSA-N
Compound name
6-(3,5-dimethylphenyl)-4-hydroxy-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

366.12897 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.13625 186.3
[M+Na]+ 389.11819 195.7
[M-H]- 365.12169 196.6
[M+NH4]+ 384.16279 197.9
[M+K]+ 405.09213 190.8
[M+H-H2O]+ 349.12623 177.8
[M+HCOO]- 411.12717 201.8
[M+CH3COO]- 425.14282 216.6
[M+Na-2H]- 387.10364 185.1
[M]+ 366.12842 191.8
[M]- 366.12952 191.8
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