CID 54689045

Bdbm2503

Structural Information

Molecular Formula
C24H24O3S
SMILES
C1CCC(CC1)SC(C2=CC=CC=C2)C3=C(C=C(OC3=O)C4=CC=CC=C4)O
InChI
InChI=1S/C24H24O3S/c25-20-16-21(17-10-4-1-5-11-17)27-24(26)22(20)23(18-12-6-2-7-13-18)28-19-14-8-3-9-15-19/h1-2,4-7,10-13,16,19,23,25H,3,8-9,14-15H2
InChIKey
ALLQSRTWINEASI-UHFFFAOYSA-N
Compound name
3-[cyclohexylsulfanyl(phenyl)methyl]-4-hydroxy-6-phenylpyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

392.14462 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.15190 192.7
[M+Na]+ 415.13384 197.0
[M-H]- 391.13734 203.6
[M+NH4]+ 410.17844 201.4
[M+K]+ 431.10778 191.8
[M+H-H2O]+ 375.14188 182.9
[M+HCOO]- 437.14282 204.7
[M+CH3COO]- 451.15847 201.1
[M+Na-2H]- 413.11929 192.2
[M]+ 392.14407 190.6
[M]- 392.14517 190.6
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.