CID 58280913

1160823-81-3

Structural Information

Molecular Formula
C15H18Br2O2S2
SMILES
CCCCC(CC)COC(=O)C1=CC2=C(SC(=C2S1)Br)Br
InChI
InChI=1S/C15H18Br2O2S2/c1-3-5-6-9(4-2)8-19-15(18)11-7-10-12(20-11)14(17)21-13(10)16/h7,9H,3-6,8H2,1-2H3
InChIKey
MNCFWGMXRWYWMN-UHFFFAOYSA-N
Compound name
2-ethylhexyl 4,6-dibromothieno[2,3-c]thiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

451.9115 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.91878 163.0
[M+Na]+ 474.90072 176.4
[M-H]- 450.90422 171.5
[M+NH4]+ 469.94532 182.9
[M+K]+ 490.87466 160.2
[M+H-H2O]+ 434.90876 172.4
[M+HCOO]- 496.90970 171.7
[M+CH3COO]- 510.92535 222.9
[M+Na-2H]- 472.88617 163.8
[M]+ 451.91095 203.6
[M]- 451.91205 203.6
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