CID 54714079

Schembl6607008

Structural Information

Molecular Formula
C23H25ClO3S
SMILES
CC(C)CCC1(CC(=C(C(=O)O1)SCC2=CC=CC=C2Cl)O)C3=CC=CC=C3
InChI
InChI=1S/C23H25ClO3S/c1-16(2)12-13-23(18-9-4-3-5-10-18)14-20(25)21(22(26)27-23)28-15-17-8-6-7-11-19(17)24/h3-11,16,25H,12-15H2,1-2H3
InChIKey
OMGYXFDAKIFFNH-UHFFFAOYSA-N
Compound name
5-[(2-chlorophenyl)methylsulfanyl]-4-hydroxy-2-(3-methylbutyl)-2-phenyl-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

416.1213 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.12858 196.7
[M+Na]+ 439.11052 203.5
[M-H]- 415.11402 205.4
[M+NH4]+ 434.15512 208.5
[M+K]+ 455.08446 197.7
[M+H-H2O]+ 399.11856 189.3
[M+HCOO]- 461.11950 204.7
[M+CH3COO]- 475.13515 220.5
[M+Na-2H]- 437.09597 195.8
[M]+ 416.12075 201.7
[M]- 416.12185 201.7
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