CID 70700979

6-nitro-1,2-dihydroisoquinolin-1-one

Structural Information

Molecular Formula
C9H6N2O3
SMILES
C1=CC2=C(C=CNC2=O)C=C1[N+](=O)[O-]
InChI
InChI=1S/C9H6N2O3/c12-9-8-2-1-7(11(13)14)5-6(8)3-4-10-9/h1-5H,(H,10,12)
InChIKey
DWFJQUBPWKLJNA-UHFFFAOYSA-N
Compound name
6-nitro-2H-isoquinolin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

190.03784 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.045116 133.2
[M+Na]+ 213.027058 142.2
[M-H]- 189.030564 135.8
[M+NH4]+ 208.071663 151.1
[M+K]+ 229.000998 134.7
[M+H-H2O]+ 173.035100 131.4
[M+HCOO]- 235.036041 156.4
[M+CH3COO]- 249.051691 173.4
[M+Na-2H]- 211.012506 144.1
[M]+ 190.03729142 130.9
[M]- 190.03838858 130.9
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