CID 102596582

2,6-dibromo-4,8-bis(dodecyloxy)benzo[1,2-b:4,5-b']dithiophene

Structural Information

Molecular Formula
C34H52Br2O2S2
SMILES
CCCCCCCCCCCCOC1=C2C=C(SC2=C(C3=C1SC(=C3)Br)OCCCCCCCCCCCC)Br
InChI
InChI=1S/C34H52Br2O2S2/c1-3-5-7-9-11-13-15-17-19-21-23-37-31-27-25-29(35)40-34(27)32(28-26-30(36)39-33(28)31)38-24-22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24H2,1-2H3
InChIKey
NVEGSZPZAXFBTF-UHFFFAOYSA-N
Compound name
2,6-dibromo-4,8-didodecoxythieno[2,3-f][1]benzothiole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

714.17755 Da
Monoisotopic Mass

17.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.18483 226.6
[M+Na]+ 737.16677 235.7
[M-H]- 713.17027 233.2
[M+NH4]+ 732.21137 239.2
[M+K]+ 753.14071 217.1
[M+H-H2O]+ 697.17481 233.9
[M+HCOO]- 759.17575 232.6
[M+CH3COO]- 773.19140 261.9
[M+Na-2H]- 735.15222 223.4
[M]+ 714.17700 273.2
[M]- 714.17810 273.2
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.