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]+ 218.96514 137.7
[M+Na]+ 240.94708 151.1
[M-H]- 216.95058 144.2
[M+NH4]+ 235.99168 160.1
[M+K]+ 256.92102 141.9
[M+H-H2O]+ 200.95512 138.8
[M+HCOO]- 262.95606 158.4
[M+CH3COO]- 276.97171 182.8
[M+Na-2H]- 238.93253 142.8
[M]+ 217.95731 158.6
[M]- 217.95841 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.