CID 49756668

7-bromo-5-methyl-1-benzofuran-2-carboxylic acid

Structural Information

Molecular Formula
C10H7BrO3
SMILES
CC1=CC2=C(C(=C1)Br)OC(=C2)C(=O)O
InChI
InChI=1S/C10H7BrO3/c1-5-2-6-4-8(10(12)13)14-9(6)7(11)3-5/h2-4H,1H3,(H,12,13)
InChIKey
LUUUKOAVOYDJGJ-UHFFFAOYSA-N
Compound name
7-bromo-5-methyl-1-benzofuran-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

253.95786 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.965136 146.2
[M+Na]+ 276.947078 160.4
[M-H]- 252.950584 153.9
[M+NH4]+ 271.991683 168.3
[M+K]+ 292.921018 150.6
[M+H-H2O]+ 236.955120 147.3
[M+HCOO]- 298.956061 167.3
[M+CH3COO]- 312.971711 188.6
[M+Na-2H]- 274.932526 153.2
[M]+ 253.95731142 168.5
[M]- 253.95840858 168.5
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