CID 1584698

Methyl 6-bromo-5-(cyanomethoxy)-2-methyl-1-benzofuran-3-carboxylate

Structural Information

Molecular Formula
C13H10BrNO4
SMILES
CC1=C(C2=CC(=C(C=C2O1)Br)OCC#N)C(=O)OC
InChI
InChI=1S/C13H10BrNO4/c1-7-12(13(16)17-2)8-5-11(18-4-3-15)9(14)6-10(8)19-7/h5-6H,4H2,1-2H3
InChIKey
MRYUZZFYXMFWHY-UHFFFAOYSA-N
Compound name
methyl 6-bromo-5-(cyanomethoxy)-2-methyl-1-benzofuran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.9793 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.986576 161.5
[M+Na]+ 345.968518 177.5
[M-H]- 321.972024 167.8
[M+NH4]+ 341.013123 179.5
[M+K]+ 361.942458 166.6
[M+H-H2O]+ 305.976560 154.5
[M+HCOO]- 367.977501 181.8
[M+CH3COO]- 381.993151 212.7
[M+Na-2H]- 343.953966 166.4
[M]+ 322.97875142 180.4
[M]- 322.97984858 180.4
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

No patent data available for this compound.