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]+ 297.086976 165.5
[M+Na]+ 319.068918 175.2
[M-H]- 295.072424 173.2
[M+NH4]+ 314.113523 181.8
[M+K]+ 335.042858 166.8
[M+H-H2O]+ 279.076960 162.6
[M+HCOO]- 341.077901 188.6
[M+CH3COO]- 355.093551 199.3
[M+Na-2H]- 317.054366 169.7
[M]+ 296.07915142 166.3
[M]- 296.08024858 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.