CID 4106430

Br-3,11-dithia-tricyclo(11.2.2.1(5,9))octadeca-1(16),5,7,9(18),13(17),14-hexaene

Structural Information

Molecular Formula
C16H15BrS2
SMILES
C1C2=CC=C(CSCC3=CC(=CC(=C3)CS1)Br)C=C2
InChI
InChI=1S/C16H15BrS2/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
NDDOMFGWFDHJCX-UHFFFAOYSA-N
Compound name
7-bromo-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

349.97986 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.98714 163.6
[M+Na]+ 372.96908 170.1
[M-H]- 348.97258 154.4
[M+NH4]+ 368.01368 182.9
[M+K]+ 388.94302 163.9
[M+H-H2O]+ 332.97712 172.1
[M+HCOO]- 394.97806 161.6
[M+CH3COO]- 408.99371 171.4
[M+Na-2H]- 370.95453 175.8
[M]+ 349.97931 183.6
[M]- 349.98041 183.6
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.