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

60
Patents

178.03784 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.045116 132.5
[M+Na]+ 201.027058 140.7
[M-H]- 177.030564 134.9
[M+NH4]+ 196.071663 152.6
[M+K]+ 217.000998 133.9
[M+H-H2O]+ 161.035100 131.4
[M+HCOO]- 223.036041 155.3
[M+CH3COO]- 237.051691 170.5
[M+Na-2H]- 199.012506 140.6
[M]+ 178.03729142 129.0
[M]- 178.03838858 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