CID 15534190

Methyl 5-bromo-2-methylfuran-3-carboxylate

Structural Information

Molecular Formula
C7H7BrO3
SMILES
CC1=C(C=C(O1)Br)C(=O)OC
InChI
InChI=1S/C7H7BrO3/c1-4-5(7(9)10-2)3-6(8)11-4/h3H,1-2H3
InChIKey
HQEFZABRNVWGBR-UHFFFAOYSA-N
Compound name
methyl 5-bromo-2-methylfuran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

100
Patents

217.95786 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.965136 137.5
[M+Na]+ 240.947078 150.8
[M-H]- 216.950584 145.2
[M+NH4]+ 235.991683 160.5
[M+K]+ 256.921018 142.5
[M+H-H2O]+ 200.955120 138.5
[M+HCOO]- 262.956061 159.8
[M+CH3COO]- 276.971711 183.5
[M+Na-2H]- 238.932526 143.9
[M]+ 217.95731142 159.9
[M]- 217.95840858 159.9
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