CID 50511

Brn 0590778

Structural Information

Molecular Formula
C25H22Br2N2O2
SMILES
C1CN(CCN1CC2=CC3=C(C(=C(O3)Br)C4=CC=CC=C4)C(=C2O)Br)C5=CC=CC=C5
InChI
InChI=1S/C25H22Br2N2O2/c26-23-22-20(31-25(27)21(22)17-7-3-1-4-8-17)15-18(24(23)30)16-28-11-13-29(14-12-28)19-9-5-2-6-10-19/h1-10,15,30H,11-14,16H2
InChIKey
LOTMPDJSCQBKNX-UHFFFAOYSA-N
Compound name
2,4-dibromo-3-phenyl-6-[(4-phenylpiperazin-1-yl)methyl]-1-benzofuran-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

540.0048 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.01208 205.4
[M+Na]+ 562.99402 213.4
[M-H]- 538.99752 216.8
[M+NH4]+ 558.03862 214.7
[M+K]+ 578.96796 199.8
[M+H-H2O]+ 523.00206 211.6
[M+HCOO]- 585.00300 215.0
[M+CH3COO]- 599.01865 214.7
[M+Na-2H]- 560.97947 206.0
[M]+ 540.00425 238.2
[M]- 540.00535 238.2
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.