CID 47769

Brn 0896603

Structural Information

Molecular Formula
C18H23BrN2O4
SMILES
CCOC(=O)C1=C(OC2=CC(=C(C(=C21)CN3CCN(CC3)C)O)Br)C
InChI
InChI=1S/C18H23BrN2O4/c1-4-24-18(23)15-11(2)25-14-9-13(19)17(22)12(16(14)15)10-21-7-5-20(3)6-8-21/h9,22H,4-8,10H2,1-3H3
InChIKey
FIGLTETXRNSLKM-UHFFFAOYSA-N
Compound name
ethyl 6-bromo-5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.0841 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.09138 190.7
[M+Na]+ 433.07332 201.7
[M-H]- 409.07682 197.8
[M+NH4]+ 428.11792 204.1
[M+K]+ 449.04726 191.2
[M+H-H2O]+ 393.08136 188.9
[M+HCOO]- 455.08230 203.9
[M+CH3COO]- 469.09795 218.2
[M+Na-2H]- 431.05877 190.7
[M]+ 410.08355 212.5
[M]- 410.08465 212.5
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.