CID 16073459

Schembl2845122

Structural Information

Molecular Formula
C21H22BrFN2O3
SMILES
CCNC1=C(C=C2C(=C1)OC(=C2C(=O)NC)C3=CC=C(C=C3)F)OCCCBr
InChI
InChI=1S/C21H22BrFN2O3/c1-3-25-16-12-17-15(11-18(16)27-10-4-9-22)19(21(26)24-2)20(28-17)13-5-7-14(23)8-6-13/h5-8,11-12,25H,3-4,9-10H2,1-2H3,(H,24,26)
InChIKey
WZFOJICEDSMSOT-UHFFFAOYSA-N
Compound name
5-(3-bromopropoxy)-6-(ethylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

448.07977 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.08705 203.4
[M+Na]+ 471.06899 213.7
[M-H]- 447.07249 212.9
[M+NH4]+ 466.11359 217.5
[M+K]+ 487.04293 201.8
[M+H-H2O]+ 431.07703 199.4
[M+HCOO]- 493.07797 224.0
[M+CH3COO]- 507.09362 231.4
[M+Na-2H]- 469.05444 205.5
[M]+ 448.07922 226.5
[M]- 448.08032 226.5
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

patents stripe