CID 288859

Nsc636625

Structural Information

Molecular Formula
C16H9NO4
SMILES
C1=CC=C2C(=C1)C(=O)C(=CC3=CC=C(C=C3)[N+](=O)[O-])C2=O
InChI
InChI=1S/C16H9NO4/c18-15-12-3-1-2-4-13(12)16(19)14(15)9-10-5-7-11(8-6-10)17(20)21/h1-9H
InChIKey
DFDZATIUTSXUPX-UHFFFAOYSA-N
Compound name
2-[(4-nitrophenyl)methylidene]indene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

279.05316 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.06044 161.1
[M+Na]+ 302.04238 169.4
[M-H]- 278.04588 169.4
[M+NH4]+ 297.08698 178.8
[M+K]+ 318.01632 160.6
[M+H-H2O]+ 262.05042 158.8
[M+HCOO]- 324.05136 185.7
[M+CH3COO]- 338.06701 192.7
[M+Na-2H]- 300.02783 166.2
[M]+ 279.05261 159.8
[M]- 279.05371 159.8
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