CID 135499486

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

Structural Information

Molecular Formula
C21H13N5O5
SMILES
C1=CC=C(C(=C1)C2=NC3=C(N2)C=C(C=C3)[N+](=O)[O-])C4=NN=C(O4)C5=C(C=C(C=C5)O)O
InChI
InChI=1S/C21H13N5O5/c27-12-6-7-15(18(28)10-12)21-25-24-20(31-21)14-4-2-1-3-13(14)19-22-16-8-5-11(26(29)30)9-17(16)23-19/h1-10,27-28H,(H,22,23)
InChIKey
GAONAEXNFOEILO-UHFFFAOYSA-N
Compound name
4-[5-[2-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]benzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.09167 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.09895 190.2
[M+Na]+ 438.08089 198.2
[M-H]- 414.08439 198.6
[M+NH4]+ 433.12549 194.7
[M+K]+ 454.05483 188.2
[M+H-H2O]+ 398.08893 184.0
[M+HCOO]- 460.08987 207.5
[M+CH3COO]- 474.10552 212.1
[M+Na-2H]- 436.06634 195.3
[M]+ 415.09112 190.2
[M]- 415.09222 190.2
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.