CID 3004520

Nsc658176

Structural Information

Molecular Formula
C40H28S2
SMILES
C1=CC=C(C=C1)C2(C3=CC=CC=C3/C(=C\4/C5=CC=CC=C5C(S4)(C6=CC=CC=C6)C7=CC=CC=C7)/S2)C8=CC=CC=C8
InChI
InChI=1S/C40H28S2/c1-5-17-29(18-6-1)39(30-19-7-2-8-20-30)35-27-15-13-25-33(35)37(41-39)38-34-26-14-16-28-36(34)40(42-38,31-21-9-3-10-22-31)32-23-11-4-12-24-32/h1-28H/b38-37+
InChIKey
OKQQHWABDKMBKP-HEFFKOSUSA-N
Compound name
(3E)-3-(3,3-diphenyl-2-benzothiophen-1-ylidene)-1,1-diphenyl-2-benzothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

572.16327 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.17055 241.9
[M+Na]+ 595.15249 251.3
[M-H]- 571.15599 260.0
[M+NH4]+ 590.19709 254.4
[M+K]+ 611.12643 240.6
[M+H-H2O]+ 555.16053 231.0
[M+HCOO]- 617.16147 252.2
[M+CH3COO]- 631.17712 248.8
[M+Na-2H]- 593.13794 239.2
[M]+ 572.16272 241.1
[M]- 572.16382 241.1
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.