CID 15956964

2-[5-(2-chloro-4-nitro-phenyl)-[1,2,4]oxadiazol-3-yl]-3-nitro-pyridine

Structural Information

Molecular Formula
C13H6ClN5O5
SMILES
C1=CC(=C(N=C1)C2=NOC(=N2)C3=C(C=C(C=C3)[N+](=O)[O-])Cl)[N+](=O)[O-]
InChI
InChI=1S/C13H6ClN5O5/c14-9-6-7(18(20)21)3-4-8(9)13-16-12(17-24-13)11-10(19(22)23)2-1-5-15-11/h1-6H
InChIKey
BNMCCZIOGGHSRM-UHFFFAOYSA-N
Compound name
5-(2-chloro-4-nitrophenyl)-3-(3-nitropyridin-2-yl)-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

347.00574 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.01302 176.4
[M+Na]+ 369.99496 182.9
[M-H]- 345.99846 183.4
[M+NH4]+ 365.03956 183.6
[M+K]+ 385.96890 171.4
[M+H-H2O]+ 330.00300 174.8
[M+HCOO]- 392.00394 194.2
[M+CH3COO]- 406.01959 197.8
[M+Na-2H]- 367.98041 185.4
[M]+ 347.00519 176.3
[M]- 347.00629 176.3
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

patents stripe