CID 4047225

7-meo-dithia-tricyclo(11.2.2.1(5,9))octadeca-1(16),5,7,9(18),13(17),14-hexaene

Structural Information

Molecular Formula
C17H18OS2
SMILES
COC1=CC2=CC(=C1)CSCC3=CC=C(CSC2)C=C3
InChI
InChI=1S/C17H18OS2/c1-18-17-7-15-6-16(8-17)12-20-10-14-3-2-13(4-5-14)9-19-11-15/h2-8H,9-12H2,1H3
InChIKey
YKDOCNWKDUGEIE-UHFFFAOYSA-N
Compound name
7-methoxy-3,11-dithiatricyclo[11.2.2.15,9]octadeca-1(16),5(18),6,8,13(17),14-hexaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.0799 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.08718 171.8
[M+Na]+ 325.06912 174.2
[M-H]- 301.07262 158.7
[M+NH4]+ 320.11372 189.1
[M+K]+ 341.04306 174.5
[M+H-H2O]+ 285.07716 174.0
[M+HCOO]- 347.07810 169.8
[M+CH3COO]- 361.09375 176.8
[M+Na-2H]- 323.05457 182.2
[M]+ 302.07935 176.9
[M]- 302.08045 176.9
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.