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
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 |