CID 5335621

Pyr 41

Structural Information

Molecular Formula
C17H13N3O7
SMILES
CCOC(=O)C1=CC=C(C=C1)N2C(=O)/C(=C\C3=CC=C(O3)[N+](=O)[O-])/C(=O)N2
InChI
InChI=1S/C17H13N3O7/c1-2-26-17(23)10-3-5-11(6-4-10)19-16(22)13(15(21)18-19)9-12-7-8-14(27-12)20(24)25/h3-9H,2H2,1H3,(H,18,21)/b13-9-
InChIKey
ARGIPZKQJGFSGQ-LCYFTJDESA-N
Compound name
ethyl 4-[(4Z)-4-[(5-nitrofuran-2-yl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

34
References

51
Patents

371.07535 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.08263 182.9
[M+Na]+ 394.06457 188.8
[M-H]- 370.06807 190.6
[M+NH4]+ 389.10917 192.3
[M+K]+ 410.03851 182.0
[M+H-H2O]+ 354.07261 179.3
[M+HCOO]- 416.07355 202.6
[M+CH3COO]- 430.08920 204.8
[M+Na-2H]- 392.05002 183.5
[M]+ 371.07480 182.5
[M]- 371.07590 182.5
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

patents stripe