CID 54687988

5-(2-tert-butylphenyl)sulfanyl-4-hydroxy-2-phenyl-2,3-dihydropyran-6-one

Structural Information

Molecular Formula
C21H22O3S
SMILES
CC(C)(C)C1=CC=CC=C1SC2=C(CC(OC2=O)C3=CC=CC=C3)O
InChI
InChI=1S/C21H22O3S/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/h4-12,17,22H,13H2,1-3H3
InChIKey
OJGRFYGQOHQBRN-UHFFFAOYSA-N
Compound name
5-(2-tert-butylphenyl)sulfanyl-4-hydroxy-2-phenyl-2,3-dihydropyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

354.12897 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.13625 183.8
[M+Na]+ 377.11819 190.7
[M-H]- 353.12169 192.9
[M+NH4]+ 372.16279 195.4
[M+K]+ 393.09213 186.3
[M+H-H2O]+ 337.12623 175.7
[M+HCOO]- 399.12717 196.4
[M+CH3COO]- 413.14282 210.7
[M+Na-2H]- 375.10364 184.7
[M]+ 354.12842 185.4
[M]- 354.12952 185.4
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.