CID 135429358

2-[3-(3-nitro-pyridin-2-yl)-[1,2,4]oxadiazol-5-yl]-benzene-1,4-diol

Structural Information

Molecular Formula
C13H8N4O5
SMILES
C1=CC(=C(N=C1)C2=NOC(=N2)C3=C(C=CC(=C3)O)O)[N+](=O)[O-]
InChI
InChI=1S/C13H8N4O5/c18-7-3-4-10(19)8(6-7)13-15-12(16-22-13)11-9(17(20)21)2-1-5-14-11/h1-6,18-19H
InChIKey
GVDAPZUSAWTILX-UHFFFAOYSA-N
Compound name
2-[3-(3-nitropyridin-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

300.04947 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.05675 162.0
[M+Na]+ 323.03869 170.2
[M-H]- 299.04219 167.6
[M+NH4]+ 318.08329 170.8
[M+K]+ 339.01263 162.8
[M+H-H2O]+ 283.04673 156.7
[M+HCOO]- 345.04767 182.2
[M+CH3COO]- 359.06332 190.8
[M+Na-2H]- 321.02414 169.6
[M]+ 300.04892 161.4
[M]- 300.05002 161.4
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

patents stripe