CID 95565

2152-70-7

Structural Information

Molecular Formula
C13H8N2O7
SMILES
C1=C(OC(=C1)[N+](=O)[O-])C=CC(=O)C=CC2=CC=C(O2)[N+](=O)[O-]
InChI
InChI=1S/C13H8N2O7/c16-9(1-3-10-5-7-12(21-10)14(17)18)2-4-11-6-8-13(22-11)15(19)20/h1-8H
InChIKey
LUWVSMYASMXSJY-UHFFFAOYSA-N
Compound name
1,5-bis(5-nitrofuran-2-yl)penta-1,4-dien-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

304.03314 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.04042 173.7
[M+Na]+ 327.02236 179.3
[M-H]- 303.02586 182.1
[M+NH4]+ 322.06696 186.4
[M+K]+ 342.99630 170.4
[M+H-H2O]+ 287.03040 176.0
[M+HCOO]- 349.03134 199.9
[M+CH3COO]- 363.04699 188.3
[M+Na-2H]- 325.00781 180.6
[M]+ 304.03259 174.7
[M]- 304.03369 174.7
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

patents stripe