CID 830807

302953-50-0

Structural Information

Molecular Formula
C16H10N2O5
SMILES
CC(=O)C1=CC(=CC=C1)N2C(=O)C3=C(C2=O)C(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C16H10N2O5/c1-9(19)10-4-2-5-11(8-10)17-15(20)12-6-3-7-13(18(22)23)14(12)16(17)21/h2-8H,1H3
InChIKey
KEMLYJWTBFYUFP-UHFFFAOYSA-N
Compound name
2-(3-acetylphenyl)-4-nitroisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

310.05896 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.06624 166.4
[M+Na]+ 333.04818 180.1
[M+NH4]+ 328.09278 172.8
[M+K]+ 349.02212 179.0
[M-H]- 309.05168 169.9
[M+Na-2H]- 331.03363 171.5
[M]+ 310.05841 169.0
[M]- 310.05951 169.0
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.