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 157.5
[M+Na]+ 325.06912 168.8
[M+NH4]+ 320.11372 168.7
[M+K]+ 341.04306 156.0
[M-H]- 301.07262 155.6
[M+Na-2H]- 323.05457 155.5
[M]+ 302.07935 159.4
[M]- 302.08045 159.4
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.