CID 54689022

5-benzylsulfanyl-4-hydroxy-spiro[3h-pyran-2,1'-tetralin]-6-one

Structural Information

Molecular Formula
C21H20O3S
SMILES
C1CC2=CC=CC=C2C3(C1)CC(=C(C(=O)O3)SCC4=CC=CC=C4)O
InChI
InChI=1S/C21H20O3S/c22-18-13-21(12-6-10-16-9-4-5-11-17(16)21)24-20(23)19(18)25-14-15-7-2-1-3-8-15/h1-5,7-9,11,22H,6,10,12-14H2
InChIKey
UWEOGUVTAPKLPD-UHFFFAOYSA-N
Compound name
5'-benzylsulfanyl-4'-hydroxyspiro[2,3-dihydro-1H-naphthalene-4,2'-3H-pyran]-6'-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

352.1133 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.12058 180.2
[M+Na]+ 375.10252 186.8
[M-H]- 351.10602 188.3
[M+NH4]+ 370.14712 194.6
[M+K]+ 391.07646 182.0
[M+H-H2O]+ 335.11056 171.8
[M+HCOO]- 397.11150 191.2
[M+CH3COO]- 411.12715 189.8
[M+Na-2H]- 373.08797 184.1
[M]+ 352.11275 179.1
[M]- 352.11385 179.1
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