CID 68168413

2,6-dibromo-4,4-bis(2-ethylhexyl)-4h-cyclopenta[1,2-b:5,4-b']dithiophene

Structural Information

Molecular Formula
C25H36Br2S2
SMILES
CCCCC(CC)CC1(C2=C(C3=C1C=C(S3)Br)SC(=C2)Br)CC(CC)CCCC
InChI
InChI=1S/C25H36Br2S2/c1-5-9-11-17(7-3)15-25(16-18(8-4)12-10-6-2)19-13-21(26)28-23(19)24-20(25)14-22(27)29-24/h13-14,17-18H,5-12,15-16H2,1-4H3
InChIKey
NEQRAFHWWLGKEJ-UHFFFAOYSA-N
Compound name
4,10-dibromo-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

558.0625 Da
Monoisotopic Mass

12.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.06978 197.3
[M+Na]+ 581.05172 209.9
[M-H]- 557.05522 206.0
[M+NH4]+ 576.09632 217.9
[M+K]+ 597.02566 193.4
[M+H-H2O]+ 541.05976 208.0
[M+HCOO]- 603.06070 203.9
[M+CH3COO]- 617.07635 241.0
[M+Na-2H]- 579.03717 195.0
[M]+ 558.06195 239.3
[M]- 558.06305 239.3
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

patents stripe