CID 3747453

Oprea1_843428

Structural Information

Molecular Formula
C14H11N3O5
SMILES
COC1=NC(=C(C=C1)[N+](=O)[O-])NC2=CC3=C(COC3=O)C=C2
InChI
InChI=1S/C14H11N3O5/c1-21-12-5-4-11(17(19)20)13(16-12)15-9-3-2-8-7-22-14(18)10(8)6-9/h2-6H,7H2,1H3,(H,15,16)
InChIKey
CJHGITKBXFYNIA-UHFFFAOYSA-N
Compound name
6-[(6-methoxy-3-nitro-2-pyridinyl)amino]-3H-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

301.0699 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.077176 163.0
[M+Na]+ 324.059118 170.4
[M-H]- 300.062624 170.8
[M+NH4]+ 319.103723 176.8
[M+K]+ 340.033058 164.4
[M+H-H2O]+ 284.067160 159.4
[M+HCOO]- 346.068101 186.9
[M+CH3COO]- 360.083751 199.2
[M+Na-2H]- 322.044566 171.2
[M]+ 301.06935142 164.3
[M]- 301.07044858 164.3
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.