CID 979445

315237-35-5

Structural Information

Molecular Formula
C14H14BrNO5
SMILES
CCOC(=O)C1=C(OC2=CC(=C(C=C21)OCC(=O)N)Br)C
InChI
InChI=1S/C14H14BrNO5/c1-3-19-14(18)13-7(2)21-10-5-9(15)11(4-8(10)13)20-6-12(16)17/h4-5H,3,6H2,1-2H3,(H2,16,17)
InChIKey
NHCHQRCGPRAEFF-UHFFFAOYSA-N
Compound name
ethyl 5-(2-amino-2-oxoethoxy)-6-bromo-2-methyl-1-benzofuran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

355.00555 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.01283 173.0
[M+Na]+ 377.99477 185.1
[M-H]- 353.99827 180.9
[M+NH4]+ 373.03937 190.9
[M+K]+ 393.96871 175.7
[M+H-H2O]+ 338.00281 171.9
[M+HCOO]- 400.00375 193.8
[M+CH3COO]- 414.01940 211.1
[M+Na-2H]- 375.98022 176.0
[M]+ 355.00500 198.2
[M]- 355.00610 198.2
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

No patent data available for this compound.