CID 3010632

Chembl185034

Structural Information

Molecular Formula
C18H18O2S2
SMILES
C1CSC(SC1)(C2CC(=O)OC2)C3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C18H18O2S2/c19-17-11-14(12-20-17)18(21-9-4-10-22-18)16-8-3-6-13-5-1-2-7-15(13)16/h1-3,5-8,14H,4,9-12H2
InChIKey
SZZILDWKBAMDDH-UHFFFAOYSA-N
Compound name
4-(2-naphthalen-1-yl-1,3-dithian-2-yl)oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.07483 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.08211 172.6
[M+Na]+ 353.06405 179.6
[M-H]- 329.06755 182.6
[M+NH4]+ 348.10865 190.5
[M+K]+ 369.03799 175.3
[M+H-H2O]+ 313.07209 166.9
[M+HCOO]- 375.07303 181.0
[M+CH3COO]- 389.08868 183.2
[M+Na-2H]- 351.04950 173.6
[M]+ 330.07428 171.0
[M]- 330.07538 171.0
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

No patent data available for this compound.