CID 61000640

5-(5-bromothiophen-2-yl)thiophene-2-carboxylic acid

Structural Information

Molecular Formula
C9H5BrO2S2
SMILES
C1=C(SC(=C1)C(=O)O)C2=CC=C(S2)Br
InChI
InChI=1S/C9H5BrO2S2/c10-8-4-3-6(14-8)5-1-2-7(13-5)9(11)12/h1-4H,(H,11,12)
InChIKey
NZFOLHUYXSTVHQ-UHFFFAOYSA-N
Compound name
5-(5-bromothiophen-2-yl)thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

287.89142 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.89870 143.4
[M+Na]+ 310.88064 159.3
[M-H]- 286.88414 153.5
[M+NH4]+ 305.92524 167.3
[M+K]+ 326.85458 147.0
[M+H-H2O]+ 270.88868 145.7
[M+HCOO]- 332.88962 158.5
[M+CH3COO]- 346.90527 160.0
[M+Na-2H]- 308.86609 144.9
[M]+ 287.89087 166.3
[M]- 287.89197 166.3
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