CID 3007939

2-[4-[5-(4-nitrophenyl)-2-furyl]phenyl]-6-tetrahydropyran-2-yl-1h-benzimidazole

Structural Information

Molecular Formula
C28H23N3O4
SMILES
C1CCOC(C1)C2=CC3=C(C=C2)N=C(N3)C4=CC=C(C=C4)C5=CC=C(O5)C6=CC=C(C=C6)[N+](=O)[O-]
InChI
InChI=1S/C28H23N3O4/c32-31(33)22-11-8-19(9-12-22)27-15-14-26(35-27)18-4-6-20(7-5-18)28-29-23-13-10-21(17-24(23)30-28)25-3-1-2-16-34-25/h4-15,17,25H,1-3,16H2,(H,29,30)
InChIKey
KWLRXPWBFDJDSB-UHFFFAOYSA-N
Compound name
2-[4-[5-(4-nitrophenyl)furan-2-yl]phenyl]-6-(oxan-2-yl)-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

465.16885 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.176126 208.1
[M+Na]+ 488.158068 211.8
[M-H]- 464.161574 222.2
[M+NH4]+ 483.202673 212.1
[M+K]+ 504.132008 202.9
[M+H-H2O]+ 448.166110 201.0
[M+HCOO]- 510.167051 224.2
[M+CH3COO]- 524.182701 225.7
[M+Na-2H]- 486.143516 209.2
[M]+ 465.16830142 204.8
[M]- 465.16939858 204.8
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.