CID 54681210

Chembl263995

Structural Information

Molecular Formula
C21H20O3S
SMILES
CC(C)(C)C1=CC=CC=C1SC2=C(C=C(OC2=O)C3=CC=CC=C3)O
InChI
InChI=1S/C21H20O3S/c1-21(2,3)15-11-7-8-12-18(15)25-19-16(22)13-17(24-20(19)23)14-9-5-4-6-10-14/h4-13,22H,1-3H3
InChIKey
XGPLSSMARBREMF-UHFFFAOYSA-N
Compound name
3-(2-tert-butylphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

14
Patents

352.1133 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.12058 183.0
[M+Na]+ 375.10252 192.0
[M-H]- 351.10602 192.9
[M+NH4]+ 370.14712 194.8
[M+K]+ 391.07646 187.1
[M+H-H2O]+ 335.11056 174.8
[M+HCOO]- 397.11150 198.4
[M+CH3COO]- 411.12715 210.1
[M+Na-2H]- 373.08797 185.5
[M]+ 352.11275 187.3
[M]- 352.11385 187.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe