CID 54681463

Bdbm2511

Structural Information

Molecular Formula
C21H24O3S
SMILES
C1CCC(C1)SC(CC2CC2)C3=C(C=C(OC3=O)C4=CC=CC=C4)O
InChI
InChI=1S/C21H24O3S/c22-17-13-18(15-6-2-1-3-7-15)24-21(23)20(17)19(12-14-10-11-14)25-16-8-4-5-9-16/h1-3,6-7,13-14,16,19,22H,4-5,8-12H2
InChIKey
SPGRAVLILGQQMP-UHFFFAOYSA-N
Compound name
3-(1-cyclopentylsulfanyl-2-cyclopropylethyl)-4-hydroxy-6-phenylpyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

13
Patents

356.14462 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.15190 172.6
[M+Na]+ 379.13384 179.8
[M-H]- 355.13734 184.8
[M+NH4]+ 374.17844 181.1
[M+K]+ 395.10778 175.7
[M+H-H2O]+ 339.14188 165.8
[M+HCOO]- 401.14282 187.6
[M+CH3COO]- 415.15847 183.1
[M+Na-2H]- 377.11929 171.1
[M]+ 356.14407 176.1
[M]- 356.14517 176.1
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