CID 57357664

[9,9'-biphenanthrene]-10,10'-dithiol

Structural Information

Molecular Formula
C28H18S2
SMILES
C1=CC=C2C(=C1)C3=CC=CC=C3C(=C2C4=C(C5=CC=CC=C5C6=CC=CC=C64)S)S
InChI
InChI=1S/C28H18S2/c29-27-23-15-7-3-11-19(23)17-9-1-5-13-21(17)25(27)26-22-14-6-2-10-18(22)20-12-4-8-16-24(20)28(26)30/h1-16,29-30H
InChIKey
UNNLMSFBYKRFHD-UHFFFAOYSA-N
Compound name
10-(10-sulfanylphenanthren-9-yl)phenanthrene-9-thiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.085 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.09228 193.6
[M+Na]+ 441.07422 206.6
[M-H]- 417.07772 203.5
[M+NH4]+ 436.11882 208.8
[M+K]+ 457.04816 196.8
[M+H-H2O]+ 401.08226 184.5
[M+HCOO]- 463.08320 204.6
[M+CH3COO]- 477.09885 204.1
[M+Na-2H]- 439.05967 201.0
[M]+ 418.08445 200.2
[M]- 418.08555 200.2
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.