CID 9106615

Methyl 3-(bromomethyl)furan-2-carboxylate

Structural Information

Molecular Formula
C7H7BrO3
SMILES
COC(=O)C1=C(C=CO1)CBr
InChI
InChI=1S/C7H7BrO3/c1-10-7(9)6-5(4-8)2-3-11-6/h2-3H,4H2,1H3
InChIKey
KBSMQYFLZWRZQK-UHFFFAOYSA-N
Compound name
methyl 3-(bromomethyl)furan-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

217.95786 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.965136 138.6
[M+Na]+ 240.947078 150.9
[M-H]- 216.950584 145.9
[M+NH4]+ 235.991683 161.3
[M+K]+ 256.921018 142.7
[M+H-H2O]+ 200.955120 139.3
[M+HCOO]- 262.956061 160.9
[M+CH3COO]- 276.971711 182.4
[M+Na-2H]- 238.932526 145.4
[M]+ 217.95731142 160.5
[M]- 217.95840858 160.5
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