CID 363962

Nsc629499

Structural Information

Molecular Formula
C17H20O2S2
SMILES
CC1(SCCCS1)C2=CC3=C(C=CC(=C3C=C2)OC)OC
InChI
InChI=1S/C17H20O2S2/c1-17(20-9-4-10-21-17)12-5-6-13-14(11-12)16(19-3)8-7-15(13)18-2/h5-8,11H,4,9-10H2,1-3H3
InChIKey
UDYBWSTUELEMKR-UHFFFAOYSA-N
Compound name
2-(5,8-dimethoxynaphthalen-2-yl)-2-methyl-1,3-dithiane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.09048 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.09776 168.4
[M+Na]+ 343.07970 175.6
[M-H]- 319.08320 174.8
[M+NH4]+ 338.12430 186.5
[M+K]+ 359.05364 170.6
[M+H-H2O]+ 303.08774 161.8
[M+HCOO]- 365.08868 177.3
[M+CH3COO]- 379.10433 178.9
[M+Na-2H]- 341.06515 170.9
[M]+ 320.08993 170.9
[M]- 320.09103 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.