CID 135499487

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

Structural Information

Molecular Formula
C21H13N5O4
SMILES
C1=CC=C(C(=C1)C2=NC3=C(N2)C=C(C=C3)[N+](=O)[O-])C4=NN=C(O4)C5=CC=CC=C5O
InChI
InChI=1S/C21H13N5O4/c27-18-8-4-3-7-15(18)21-25-24-20(30-21)14-6-2-1-5-13(14)19-22-16-10-9-12(26(28)29)11-17(16)23-19/h1-11,27H,(H,22,23)
InChIKey
UPAHUFLQUJOJNQ-UHFFFAOYSA-N
Compound name
2-[5-[2-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.09674 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.10402 187.5
[M+Na]+ 422.08596 195.6
[M-H]- 398.08946 196.6
[M+NH4]+ 417.13056 193.2
[M+K]+ 438.05990 185.4
[M+H-H2O]+ 382.09400 180.9
[M+HCOO]- 444.09494 206.2
[M+CH3COO]- 458.11059 210.8
[M+Na-2H]- 420.07141 193.2
[M]+ 399.09619 187.4
[M]- 399.09729 187.4
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.