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

28
Patents

247.95065 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.95793 140.6
[M+Na]+ 270.93987 153.6
[M-H]- 246.94337 146.6
[M+NH4]+ 265.98447 163.7
[M+K]+ 286.91381 141.9
[M+H-H2O]+ 230.94791 141.7
[M+HCOO]- 292.94885 157.0
[M+CH3COO]- 306.96450 186.2
[M+Na-2H]- 268.92532 142.7
[M]+ 247.95010 162.0
[M]- 247.95120 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