CID 50512

6-benzofuranol, 7-(benzylaminomethyl)-2,5-dibromo-3-phenyl-

Structural Information

Molecular Formula
C22H17Br2NO2
SMILES
C1=CC=C(C=C1)CNCC2=C3C(=CC(=C2O)Br)C(=C(O3)Br)C4=CC=CC=C4
InChI
InChI=1S/C22H17Br2NO2/c23-18-11-16-19(15-9-5-2-6-10-15)22(24)27-21(16)17(20(18)26)13-25-12-14-7-3-1-4-8-14/h1-11,25-26H,12-13H2
InChIKey
WVYAYNJQTKPPAQ-UHFFFAOYSA-N
Compound name
7-[(benzylamino)methyl]-2,5-dibromo-3-phenyl-1-benzofuran-6-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

484.9626 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.96988 195.1
[M+Na]+ 507.95182 204.5
[M-H]- 483.95532 206.7
[M+NH4]+ 502.99642 208.3
[M+K]+ 523.92576 189.8
[M+H-H2O]+ 467.95986 201.3
[M+HCOO]- 529.96080 210.3
[M+CH3COO]- 543.97645 206.2
[M+Na-2H]- 505.93727 198.5
[M]+ 484.96205 230.6
[M]- 484.96315 230.6
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.