CID 3843134

4-bromo-5-propylthiophene-2-carboxylic acid

Structural Information

Molecular Formula
C8H9BrO2S
SMILES
CCCC1=C(C=C(S1)C(=O)O)Br
InChI
InChI=1S/C8H9BrO2S/c1-2-3-6-5(9)4-7(12-6)8(10)11/h4H,2-3H2,1H3,(H,10,11)
InChIKey
WMBFFUJISNVJLE-UHFFFAOYSA-N
Compound name
4-bromo-5-propylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

247.95065 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.957926 140.6
[M+Na]+ 270.939868 153.6
[M-H]- 246.943374 146.6
[M+NH4]+ 265.984473 163.7
[M+K]+ 286.913808 141.9
[M+H-H2O]+ 230.947910 141.7
[M+HCOO]- 292.948851 157.0
[M+CH3COO]- 306.964501 186.2
[M+Na-2H]- 268.925316 142.7
[M]+ 247.95010142 162.0
[M]- 247.95119858 162.0
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