CID 168446049

6,9-bis(5-bromo-4-(2-butyloctyl)thiophen-2-yl)dithieno[3,2-f:2',3'-h]quinoxaline

Structural Information

Molecular Formula
C44H56Br2N2S4
SMILES
CCCCCCC(CCCC)CC1=C(SC(=C1)C2=CC3=C(S2)C4=C(C=C(S4)C5=CC(=C(S5)Br)CC(CCCC)CCCCCC)C6=NC=CN=C36)Br
InChI
InChI=1S/C44H56Br2N2S4/c1-5-9-13-15-19-29(17-11-7-3)23-31-25-35(51-43(31)45)37-27-33-39-40(48-22-21-47-39)34-28-38(50-42(34)41(33)49-37)36-26-32(44(46)52-36)24-30(18-12-8-4)20-16-14-10-6-2/h21-22,25-30H,5-20,23-24H2,1-4H3
InChIKey
ZRYXGNQIGVTUAQ-UHFFFAOYSA-N
Compound name
4,9-bis[5-bromo-4-(2-butyloctyl)thiophen-2-yl]-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

898.1693 Da
Monoisotopic Mass

18.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 899.17658 229.5
[M+Na]+ 921.15852 242.0
[M-H]- 897.16202 240.7
[M+NH4]+ 916.20312 239.7
[M+K]+ 937.13246 227.4
[M+H-H2O]+ 881.16656 242.5
[M+HCOO]- 943.16750 229.3
[M+CH3COO]- 957.18315 237.5
[M+Na-2H]- 919.14397 227.0
[M]+ 898.16875 271.2
[M]- 898.16985 271.2
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.