CID 75772

2593-81-9

Structural Information

Molecular Formula
C9H6N2O4
SMILES
CN1C(=O)C2=C(C1=O)C(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C9H6N2O4/c1-10-8(12)5-3-2-4-6(11(14)15)7(5)9(10)13/h2-4H,1H3
InChIKey
FWIZOFDVGZCRTB-UHFFFAOYSA-N
Compound name
2-methyl-4-nitroisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

352
Patents

206.03276 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.040036 138.4
[M+Na]+ 229.021978 148.6
[M-H]- 205.025484 142.8
[M+NH4]+ 224.066583 158.5
[M+K]+ 244.995918 142.3
[M+H-H2O]+ 189.030020 137.4
[M+HCOO]- 251.030961 162.7
[M+CH3COO]- 265.046611 179.8
[M+Na-2H]- 227.007426 145.4
[M]+ 206.03221142 138.5
[M]- 206.03330858 138.5
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