CID 638454

3-bromo-5-methylfuran-2-carbaldehyde

Structural Information

Molecular Formula
C6H5BrO2
SMILES
CC1=CC(=C(O1)C=O)Br
InChI
InChI=1S/C6H5BrO2/c1-4-2-5(7)6(3-8)9-4/h2-3H,1H3
InChIKey
JMTQAKDHMKGIIU-UHFFFAOYSA-N
Compound name
3-bromo-5-methylfuran-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

187.9473 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.95458 129.2
[M+Na]+ 210.93652 143.2
[M-H]- 186.94002 137.0
[M+NH4]+ 205.98112 153.5
[M+K]+ 226.91046 134.4
[M+H-H2O]+ 170.94456 130.6
[M+HCOO]- 232.94550 152.6
[M+CH3COO]- 246.96115 178.6
[M+Na-2H]- 208.92197 137.4
[M]+ 187.94675 150.6
[M]- 187.94785 150.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.