CID 460065

2-(m-tolyl)-5-[2-(5-nitro-1h-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazole

Structural Information

Molecular Formula
C22H15N5O3
SMILES
CC1=CC(=CC=C1)C2=NN=C(O2)C3=CC=CC=C3C4=NC5=C(N4)C=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C22H15N5O3/c1-13-5-4-6-14(11-13)21-25-26-22(30-21)17-8-3-2-7-16(17)20-23-18-10-9-15(27(28)29)12-19(18)24-20/h2-12H,1H3,(H,23,24)
InChIKey
XCDWWYYAIKWTCB-UHFFFAOYSA-N
Compound name
2-(3-methylphenyl)-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

397.1175 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.12478 190.8
[M+Na]+ 420.10672 199.3
[M-H]- 396.11022 200.9
[M+NH4]+ 415.15132 197.3
[M+K]+ 436.08066 188.8
[M+H-H2O]+ 380.11476 183.7
[M+HCOO]- 442.11570 210.4
[M+CH3COO]- 456.13135 213.7
[M+Na-2H]- 418.09217 195.8
[M]+ 397.11695 191.3
[M]- 397.11805 191.3
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.