CID 3005064

Nsc669937

Structural Information

Molecular Formula
C32H20S4
SMILES
C1=CC=C(C=C1)C#CSC2=C(S/C(=C(\C3=CC=CC=C3)/SC#CC4=CC=CC=C4)/S2)C5=CC=CC=C5
InChI
InChI=1S/C32H20S4/c1-5-13-25(14-6-1)21-23-33-29(27-17-9-3-10-18-27)32-35-30(28-19-11-4-12-20-28)31(36-32)34-24-22-26-15-7-2-8-16-26/h1-20H/b32-29-
InChIKey
VNCHISOQQPHCLQ-OVXWJCGASA-N
Compound name
(2Z)-4-phenyl-5-(2-phenylethynylsulfanyl)-2-[phenyl(2-phenylethynylsulfanyl)methylidene]-1,3-dithiole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

532.0448 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.05208 247.5
[M+Na]+ 555.03402 261.0
[M-H]- 531.03752 254.9
[M+NH4]+ 550.07862 253.4
[M+K]+ 571.00796 246.6
[M+H-H2O]+ 515.04206 234.4
[M+HCOO]- 577.04300 242.3
[M+CH3COO]- 591.05865 248.9
[M+Na-2H]- 553.01947 240.5
[M]+ 532.04425 237.9
[M]- 532.04535 237.9
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.