CID 47777

65919-89-3

Structural Information

Molecular Formula
C14H16BrNO4
SMILES
CCOC(=O)C1=CC2=C(O1)C=C(C(=C2Br)O)CN(C)C
InChI
InChI=1S/C14H16BrNO4/c1-4-19-14(18)11-6-9-10(20-11)5-8(7-16(2)3)13(17)12(9)15/h5-6,17H,4,7H2,1-3H3
InChIKey
MPOJPZJXAHGHDP-UHFFFAOYSA-N
Compound name
ethyl 4-bromo-6-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.02628 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.03356 171.5
[M+Na]+ 364.01550 183.7
[M-H]- 340.01900 179.9
[M+NH4]+ 359.06010 190.4
[M+K]+ 379.98944 174.5
[M+H-H2O]+ 324.02354 170.6
[M+HCOO]- 386.02448 192.6
[M+CH3COO]- 400.04013 210.2
[M+Na-2H]- 362.00095 175.3
[M]+ 341.02573 196.9
[M]- 341.02683 196.9
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.