CID 5270585

Schembl6528555

Structural Information

Molecular Formula
C15H12N4O4
SMILES
CC(=O)N1C(OC(=N1)C2=CC=NC=C2)C3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C15H12N4O4/c1-10(20)18-15(12-4-2-3-5-13(12)19(21)22)23-14(17-18)11-6-8-16-9-7-11/h2-9,15H,1H3
InChIKey
QVAZDWUVGHUOAH-UHFFFAOYSA-N
Compound name
1-[2-(2-nitrophenyl)-5-pyridin-4-yl-2H-1,3,4-oxadiazol-3-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

312.08585 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.09313 169.1
[M+Na]+ 335.07507 175.8
[M-H]- 311.07857 176.3
[M+NH4]+ 330.11967 178.4
[M+K]+ 351.04901 169.1
[M+H-H2O]+ 295.08311 163.1
[M+HCOO]- 357.08405 189.3
[M+CH3COO]- 371.09970 197.9
[M+Na-2H]- 333.06052 174.7
[M]+ 312.08530 168.1
[M]- 312.08640 168.1
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