CID 1909021

Ethyl 5-(cyanomethoxy)-2-methyl-1-benzofuran-3-carboxylate

Structural Information

Molecular Formula
C14H13NO4
SMILES
CCOC(=O)C1=C(OC2=C1C=C(C=C2)OCC#N)C
InChI
InChI=1S/C14H13NO4/c1-3-17-14(16)13-9(2)19-12-5-4-10(8-11(12)13)18-7-6-15/h4-5,8H,3,7H2,1-2H3
InChIKey
DXXUVLBRVGNWBD-UHFFFAOYSA-N
Compound name
ethyl 5-(cyanomethoxy)-2-methyl-1-benzofuran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.08447 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.091746 157.1
[M+Na]+ 282.073688 169.5
[M-H]- 258.077194 162.0
[M+NH4]+ 277.118293 174.1
[M+K]+ 298.047628 166.4
[M+H-H2O]+ 242.081730 144.5
[M+HCOO]- 304.082671 177.5
[M+CH3COO]- 318.098321 206.4
[M+Na-2H]- 280.059136 161.5
[M]+ 259.08392142 159.8
[M]- 259.08501858 159.8
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.