CID 54681208

Bdbm2497

Structural Information

Molecular Formula
C22H22O3S
SMILES
CC(C)CC(C1=C(C=C(OC1=O)C2=CC=CC=C2)O)SC3=CC=CC=C3
InChI
InChI=1S/C22H22O3S/c1-15(2)13-20(26-17-11-7-4-8-12-17)21-18(23)14-19(25-22(21)24)16-9-5-3-6-10-16/h3-12,14-15,20,23H,13H2,1-2H3
InChIKey
XFVAZZZKQWGAJJ-UHFFFAOYSA-N
Compound name
4-hydroxy-3-(3-methyl-1-phenylsulfanylbutyl)-6-phenylpyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

17
Patents

366.12897 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.13625 186.9
[M+Na]+ 389.11819 193.4
[M-H]- 365.12169 196.0
[M+NH4]+ 384.16279 197.5
[M+K]+ 405.09213 188.8
[M+H-H2O]+ 349.12623 178.1
[M+HCOO]- 411.12717 201.4
[M+CH3COO]- 425.14282 213.7
[M+Na-2H]- 387.10364 186.6
[M]+ 366.12842 190.5
[M]- 366.12952 190.5
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