CID 3062475

Dihydro-4-phenyl-3-(((phenylmethyl)thio)methyl)-2(3h)-furanone

Structural Information

Molecular Formula
C18H18O2S
SMILES
C1C(C(C(=O)O1)CSCC2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C18H18O2S/c19-18-17(13-21-12-14-7-3-1-4-8-14)16(11-20-18)15-9-5-2-6-10-15/h1-10,16-17H,11-13H2
InChIKey
DMKABGOSIRZRPZ-UHFFFAOYSA-N
Compound name
3-(benzylsulfanylmethyl)-4-phenyloxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.10275 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.11003 169.1
[M+Na]+ 321.09197 176.3
[M-H]- 297.09547 179.5
[M+NH4]+ 316.13657 185.3
[M+K]+ 337.06591 172.2
[M+H-H2O]+ 281.10001 162.0
[M+HCOO]- 343.10095 186.7
[M+CH3COO]- 357.11660 181.0
[M+Na-2H]- 319.07742 169.3
[M]+ 298.10220 170.9
[M]- 298.10330 170.9
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

No patent data available for this compound.