CID 23320891

5-bromo-3-ethyl-1-benzofuran-2-carboxylic acid

Structural Information

Molecular Formula
C11H9BrO3
SMILES
CCC1=C(OC2=C1C=C(C=C2)Br)C(=O)O
InChI
InChI=1S/C11H9BrO3/c1-2-7-8-5-6(12)3-4-9(8)15-10(7)11(13)14/h3-5H,2H2,1H3,(H,13,14)
InChIKey
FTQXVWZXFFMHDP-UHFFFAOYSA-N
Compound name
5-bromo-3-ethyl-1-benzofuran-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

267.9735 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.980776 151.0
[M+Na]+ 290.962718 164.9
[M-H]- 266.966224 158.6
[M+NH4]+ 286.007323 172.6
[M+K]+ 306.936658 154.8
[M+H-H2O]+ 250.970760 151.9
[M+HCOO]- 312.971701 171.8
[M+CH3COO]- 326.987351 191.4
[M+Na-2H]- 288.948166 157.5
[M]+ 267.97295142 173.7
[M]- 267.97404858 173.7
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