CID 23444872

5-bromo-3-methylfuran-2-carboxylic acid

Structural Information

Molecular Formula
C6H5BrO3
SMILES
CC1=C(OC(=C1)Br)C(=O)O
InChI
InChI=1S/C6H5BrO3/c1-3-2-4(7)10-5(3)6(8)9/h2H,1H3,(H,8,9)
InChIKey
WXEJPQJVASKGHW-UHFFFAOYSA-N
Compound name
5-bromo-3-methylfuran-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

203.94221 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.949486 133.9
[M+Na]+ 226.931428 146.9
[M-H]- 202.934934 140.3
[M+NH4]+ 221.976033 156.6
[M+K]+ 242.905368 138.0
[M+H-H2O]+ 186.939470 135.0
[M+HCOO]- 248.940411 155.0
[M+CH3COO]- 262.956061 178.9
[M+Na-2H]- 224.916876 140.2
[M]+ 203.94166142 154.1
[M]- 203.94275858 154.1
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