CID 53249603

4,5-dibromo-3-methylfuran-2-carboxylic acid

Structural Information

Molecular Formula
C6H4Br2O3
SMILES
CC1=C(OC(=C1Br)Br)C(=O)O
InChI
InChI=1S/C6H4Br2O3/c1-2-3(7)5(8)11-4(2)6(9)10/h1H3,(H,9,10)
InChIKey
SIWUBICROPVHCF-UHFFFAOYSA-N
Compound name
4,5-dibromo-3-methylfuran-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

281.85272 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.86000 139.7
[M+Na]+ 304.84194 152.1
[M-H]- 280.84544 146.6
[M+NH4]+ 299.88654 159.4
[M+K]+ 320.81588 138.0
[M+H-H2O]+ 264.84998 148.0
[M+HCOO]- 326.85092 155.4
[M+CH3COO]- 340.86657 198.4
[M+Na-2H]- 302.82739 145.1
[M]+ 281.85217 175.0
[M]- 281.85327 175.0
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