CID 57800

100347-62-4

Structural Information

Molecular Formula
C22H18BrNO2
SMILES
C1=CC=C(C=C1)CNCC2=C(C=CC3=C2C(=C(O3)Br)C4=CC=CC=C4)O
InChI
InChI=1S/C22H18BrNO2/c23-22-20(16-9-5-2-6-10-16)21-17(18(25)11-12-19(21)26-22)14-24-13-15-7-3-1-4-8-15/h1-12,24-25H,13-14H2
InChIKey
YGSQRCUTRBEXNJ-UHFFFAOYSA-N
Compound name
4-[(benzylamino)methyl]-2-bromo-3-phenyl-1-benzofuran-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.0521 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.05938 193.1
[M+Na]+ 430.04132 204.0
[M-H]- 406.04482 205.7
[M+NH4]+ 425.08592 208.1
[M+K]+ 446.01526 191.7
[M+H-H2O]+ 390.04936 191.0
[M+HCOO]- 452.05030 214.1
[M+CH3COO]- 466.06595 205.6
[M+Na-2H]- 428.02677 198.1
[M]+ 407.05155 213.8
[M]- 407.05265 213.8
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.