CID 56923678

5-bromothieno[3,2-b]thiophene-2-carboxylic acid

Structural Information

Molecular Formula
C7H3BrO2S2
SMILES
C1=C(SC2=C1SC(=C2)Br)C(=O)O
InChI
InChI=1S/C7H3BrO2S2/c8-6-2-4-3(12-6)1-5(11-4)7(9)10/h1-2H,(H,9,10)
InChIKey
PMZFZHLHTDFWBI-UHFFFAOYSA-N
Compound name
5-bromothieno[3,2-b]thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

261.8758 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.883076 136.4
[M+Na]+ 284.865018 153.0
[M-H]- 260.868524 144.3
[M+NH4]+ 279.909623 162.3
[M+K]+ 300.838958 141.2
[M+H-H2O]+ 244.873060 139.6
[M+HCOO]- 306.874001 150.4
[M+CH3COO]- 320.889651 153.4
[M+Na-2H]- 282.850466 139.6
[M]+ 261.87525142 160.0
[M]- 261.87634858 160.0
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

patents stripe