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

1
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

patents stripe