CID 456397

345631-75-6

Structural Information

Molecular Formula
C13H15N3O4
SMILES
CC(C)(C)C(=O)OCN1C(=NOC1=O)C2=CN=CC=C2
InChI
InChI=1S/C13H15N3O4/c1-13(2,3)11(17)19-8-16-10(15-20-12(16)18)9-5-4-6-14-7-9/h4-7H,8H2,1-3H3
InChIKey
PEYSUSOHELZSGC-UHFFFAOYSA-N
Compound name
(5-oxo-3-pyridin-3-yl-1,2,4-oxadiazol-4-yl)methyl 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

277.10626 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.11354 161.3
[M+Na]+ 300.09548 170.6
[M-H]- 276.09898 165.6
[M+NH4]+ 295.14008 173.9
[M+K]+ 316.06942 169.7
[M+H-H2O]+ 260.10352 152.8
[M+HCOO]- 322.10446 180.5
[M+CH3COO]- 336.12011 196.1
[M+Na-2H]- 298.08093 166.3
[M]+ 277.10571 166.7
[M]- 277.10681 166.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.