CID 135429350

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

Structural Information

Molecular Formula
C13H7N5O6
SMILES
C1=CC(=C(N=C1)C2=NOC(=N2)C3=C(C=CC(=C3)[N+](=O)[O-])O)[N+](=O)[O-]
InChI
InChI=1S/C13H7N5O6/c19-10-4-3-7(17(20)21)6-8(10)13-15-12(16-24-13)11-9(18(22)23)2-1-5-14-11/h1-6,19H
InChIKey
DLGQSUKIEXGZJF-UHFFFAOYSA-N
Compound name
4-nitro-2-[3-(3-nitropyridin-2-yl)-1,2,4-oxadiazol-5-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

329.03964 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.04692 169.3
[M+Na]+ 352.02886 175.1
[M-H]- 328.03236 176.0
[M+NH4]+ 347.07346 175.9
[M+K]+ 368.00280 164.3
[M+H-H2O]+ 312.03690 167.5
[M+HCOO]- 374.03784 190.7
[M+CH3COO]- 388.05349 193.7
[M+Na-2H]- 350.01431 179.5
[M]+ 329.03909 166.8
[M]- 329.04019 166.8
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

patents stripe