CID 102596582

1044795-06-3

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]+ 715.184826 226.6
[M+Na]+ 737.166768 235.7
[M-H]- 713.170274 233.2
[M+NH4]+ 732.211373 239.2
[M+K]+ 753.140708 217.1
[M+H-H2O]+ 697.174810 233.9
[M+HCOO]- 759.175751 232.6
[M+CH3COO]- 773.191401 261.9
[M+Na-2H]- 735.152216 223.4
[M]+ 714.17700142 273.2
[M]- 714.17809858 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.