CID 14005625

876343-38-3

Structural Information

Molecular Formula
C8H6N2O3
SMILES
C1C2=C(C=CC(=C2)[N+](=O)[O-])C(=O)N1
InChI
InChI=1S/C8H6N2O3/c11-8-7-2-1-6(10(12)13)3-5(7)4-9-8/h1-3H,4H2,(H,9,11)
InChIKey
CZXUANYPXDFFOG-UHFFFAOYSA-N
Compound name
5-nitro-2,3-dihydroisoindol-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

63
Patents

178.03784 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.04512 132.5
[M+Na]+ 201.02706 140.7
[M-H]- 177.03056 134.9
[M+NH4]+ 196.07166 152.6
[M+K]+ 217.00100 133.9
[M+H-H2O]+ 161.03510 131.4
[M+HCOO]- 223.03604 155.3
[M+CH3COO]- 237.05169 170.5
[M+Na-2H]- 199.01251 140.6
[M]+ 178.03729 129.0
[M]- 178.03839 129.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe