CID 477696

2-(2,6-dimethylphenyl)-5-nitroisoindole-1,3-dione

Structural Information

Molecular Formula
C16H12N2O4
SMILES
CC1=C(C(=CC=C1)C)N2C(=O)C3=C(C2=O)C=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C16H12N2O4/c1-9-4-3-5-10(2)14(9)17-15(19)12-7-6-11(18(21)22)8-13(12)16(17)20/h3-8H,1-2H3
InChIKey
DMRMQGCQZNLKHA-UHFFFAOYSA-N
Compound name
2-(2,6-dimethylphenyl)-5-nitroisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

296.0797 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.08698 165.5
[M+Na]+ 319.06892 175.2
[M-H]- 295.07242 173.2
[M+NH4]+ 314.11352 181.8
[M+K]+ 335.04286 166.8
[M+H-H2O]+ 279.07696 162.6
[M+HCOO]- 341.07790 188.6
[M+CH3COO]- 355.09355 199.3
[M+Na-2H]- 317.05437 169.7
[M]+ 296.07915 166.3
[M]- 296.08025 166.3
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.