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 167.0
[M+Na]+ 333.04818 175.4
[M-H]- 309.05168 174.3
[M+NH4]+ 328.09278 182.0
[M+K]+ 349.02212 167.6
[M+H-H2O]+ 293.05622 163.9
[M+HCOO]- 355.05716 189.3
[M+CH3COO]- 369.07281 200.2
[M+Na-2H]- 331.03363 170.9
[M]+ 310.05841 167.3
[M]- 310.05951 167.3
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.