CID 460059

1h-benzimidazole, 2-[2-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-nitro-

Structural Information

Molecular Formula
C22H15N5O4
SMILES
COC1=CC=CC=C1C2=NN=C(O2)C3=CC=CC=C3C4=NC5=C(N4)C=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C22H15N5O4/c1-30-19-9-5-4-8-16(19)22-26-25-21(31-22)15-7-3-2-6-14(15)20-23-17-11-10-13(27(28)29)12-18(17)24-20/h2-12H,1H3,(H,23,24)
InChIKey
CKCLNZFIADUGKM-UHFFFAOYSA-N
Compound name
2-(2-methoxyphenyl)-5-[2-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.1124 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.11968 193.1
[M+Na]+ 436.10162 201.1
[M-H]- 412.10512 203.2
[M+NH4]+ 431.14622 198.8
[M+K]+ 452.07556 191.5
[M+H-H2O]+ 396.10966 185.8
[M+HCOO]- 458.11060 212.8
[M+CH3COO]- 472.12625 215.9
[M+Na-2H]- 434.08707 198.4
[M]+ 413.11185 194.8
[M]- 413.11295 194.8
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.