CID 268062

14086-06-7

Structural Information

Molecular Formula
C15H16O6S
SMILES
COC1C2C(C3C(O1)COC(O3)C4=CC=CC=C4)OC(=S)O2
InChI
InChI=1S/C15H16O6S/c1-16-14-12-11(20-15(22)21-12)10-9(18-14)7-17-13(19-10)8-5-3-2-4-6-8/h2-6,9-14H,7H2,1H3
InChIKey
WQXKACVWXQXVKD-UHFFFAOYSA-N
Compound name
7-methoxy-12-phenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane-4-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.06677 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.07405 169.3
[M+Na]+ 347.05599 176.8
[M-H]- 323.05949 180.5
[M+NH4]+ 342.10059 181.2
[M+K]+ 363.02993 179.8
[M+H-H2O]+ 307.06403 165.2
[M+HCOO]- 369.06497 177.8
[M+CH3COO]- 383.08062 180.9
[M+Na-2H]- 345.04144 172.9
[M]+ 324.06622 173.6
[M]- 324.06732 173.6
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.