CID 5270583

Schembl6492699

Structural Information

Molecular Formula
C15H11ClN4O4
SMILES
CC(=O)N1C(OC(=N1)C2=CC=NC=C2)C3=CC(=C(C=C3)Cl)[N+](=O)[O-]
InChI
InChI=1S/C15H11ClN4O4/c1-9(21)19-15(11-2-3-12(16)13(8-11)20(22)23)24-14(18-19)10-4-6-17-7-5-10/h2-8,15H,1H3
InChIKey
PEAKDOIWROCLBI-UHFFFAOYSA-N
Compound name
1-[2-(4-chloro-3-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

1
Patents

346.04688 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.05416 177.1
[M+Na]+ 369.03610 184.9
[M-H]- 345.03960 184.1
[M+NH4]+ 364.08070 186.0
[M+K]+ 385.01004 177.1
[M+H-H2O]+ 329.04414 171.5
[M+HCOO]- 391.04508 192.4
[M+CH3COO]- 405.06073 202.7
[M+Na-2H]- 367.02155 181.2
[M]+ 346.04633 178.6
[M]- 346.04743 178.6
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