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]+ 323.98658 161.5
[M+Na]+ 345.96852 177.5
[M-H]- 321.97202 167.8
[M+NH4]+ 341.01312 179.5
[M+K]+ 361.94246 166.6
[M+H-H2O]+ 305.97656 154.5
[M+HCOO]- 367.97750 181.8
[M+CH3COO]- 381.99315 212.7
[M+Na-2H]- 343.95397 166.4
[M]+ 322.97875 180.4
[M]- 322.97985 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.