CID 16768941

857821-46-6

Structural Information

Molecular Formula
C7H7BrO3
SMILES
CC1=C(C(=C(O1)C)Br)C(=O)O
InChI
InChI=1S/C7H7BrO3/c1-3-5(7(9)10)6(8)4(2)11-3/h1-2H3,(H,9,10)
InChIKey
DSUSYVCPBAFOQR-UHFFFAOYSA-N
Compound name
4-bromo-2,5-dimethylfuran-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

217.95786 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.965136 137.7
[M+Na]+ 240.947078 151.1
[M-H]- 216.950584 144.2
[M+NH4]+ 235.991683 160.1
[M+K]+ 256.921018 141.9
[M+H-H2O]+ 200.955120 138.8
[M+HCOO]- 262.956061 158.4
[M+CH3COO]- 276.971711 182.8
[M+Na-2H]- 238.932526 142.8
[M]+ 217.95731142 158.6
[M]- 217.95840858 158.6
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

No patent data available for this compound.