CID 363190

Nsc627864

Structural Information

Molecular Formula
C46H32S2
SMILES
C1=CC=C(C=C1)C2C3=C(SC(=C3C(C4=C(SC(=C24)C5=CC=CC=C5)C6=CC=CC=C6)C7=CC=CC=C7)C8=CC=CC=C8)C9=CC=CC=C9
InChI
InChI=1S/C46H32S2/c1-7-19-31(20-8-1)37-39-41(45(35-27-15-5-16-28-35)47-43(39)33-23-11-3-12-24-33)38(32-21-9-2-10-22-32)42-40(37)44(34-25-13-4-14-26-34)48-46(42)36-29-17-6-18-30-36/h1-30,37-38H
InChIKey
WTXRSIVWBKYPLF-UHFFFAOYSA-N
Compound name
1,3,4,5,7,8-hexakis-phenyl-4,8-dihydrothieno[3,4-f][2]benzothiole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

648.1945 Da
Monoisotopic Mass

12.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.20178 257.1
[M+Na]+ 671.18372 266.1
[M-H]- 647.18722 277.7
[M+NH4]+ 666.22832 262.9
[M+K]+ 687.15766 255.2
[M+H-H2O]+ 631.19176 246.9
[M+HCOO]- 693.19270 268.2
[M+CH3COO]- 707.20835 262.9
[M+Na-2H]- 669.16917 251.4
[M]+ 648.19395 258.3
[M]- 648.19505 258.3
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.