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

literature stripe

Patent stripe

patents stripe