CID 15956966

Schembl7053110

Structural Information

Molecular Formula
C18H12N4O4
SMILES
COC1=C(C2=CC=CC=C2C=C1)C3=NC(=NO3)C4=C(C=CC=N4)[N+](=O)[O-]
InChI
InChI=1S/C18H12N4O4/c1-25-14-9-8-11-5-2-3-6-12(11)15(14)18-20-17(21-26-18)16-13(22(23)24)7-4-10-19-16/h2-10H,1H3
InChIKey
PCQUXBKZYIQRJR-UHFFFAOYSA-N
Compound name
5-(2-methoxynaphthalen-1-yl)-3-(3-nitropyridin-2-yl)-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

348.08585 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.09313 178.2
[M+Na]+ 371.07507 187.3
[M-H]- 347.07857 187.0
[M+NH4]+ 366.11967 187.1
[M+K]+ 387.04901 179.2
[M+H-H2O]+ 331.08311 171.3
[M+HCOO]- 393.08405 200.2
[M+CH3COO]- 407.09970 206.3
[M+Na-2H]- 369.06052 187.1
[M]+ 348.08530 181.3
[M]- 348.08640 181.3
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