CID 830062

315237-36-6

Structural Information

Molecular Formula
C13H12BrNO5
SMILES
CC1=C(C2=CC(=C(C=C2O1)Br)OCC(=O)N)C(=O)OC
InChI
InChI=1S/C13H12BrNO5/c1-6-12(13(17)18-2)7-3-10(19-5-11(15)16)8(14)4-9(7)20-6/h3-4H,5H2,1-2H3,(H2,15,16)
InChIKey
GAEIRAFPSVRXFG-UHFFFAOYSA-N
Compound name
methyl 5-(2-amino-2-oxoethoxy)-6-bromo-2-methyl-1-benzofuran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.9899 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.99718 168.2
[M+Na]+ 363.97912 180.8
[M-H]- 339.98262 176.3
[M+NH4]+ 359.02372 186.7
[M+K]+ 379.95306 171.6
[M+H-H2O]+ 323.98716 167.3
[M+HCOO]- 385.98810 189.3
[M+CH3COO]- 400.00375 208.3
[M+Na-2H]- 361.96457 171.8
[M]+ 340.98935 193.1
[M]- 340.99045 193.1
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.