CID 4047222

7-fluoro-3,11-dithiatricyclo[11.2.2.15,9]octadeca-5,7,9(18),13,15,16-hexaene

Structural Information

Molecular Formula
C16H15FS2
SMILES
C1C2=CC=C(CSCC3=CC(=CC(=C3)CS1)F)C=C2
InChI
InChI=1S/C16H15FS2/c17-16-6-14-5-15(7-16)11-19-9-13-2-1-12(3-4-13)8-18-10-14/h1-7H,8-11H2
InChIKey
UDOOVERTDOSWRF-UHFFFAOYSA-N
Compound name
7-fluoro-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

290.0599 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.06718 166.4
[M+Na]+ 313.04912 169.5
[M-H]- 289.05262 152.3
[M+NH4]+ 308.09372 184.2
[M+K]+ 329.02306 169.0
[M+H-H2O]+ 273.05716 167.9
[M+HCOO]- 335.05810 163.7
[M+CH3COO]- 349.07375 171.4
[M+Na-2H]- 311.03457 176.4
[M]+ 290.05935 169.1
[M]- 290.06045 169.1
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.