CID 13152842

7-nitro-3,4-dihydro-2h-isoquinolin-1-one

Structural Information

Molecular Formula
C9H8N2O3
SMILES
C1CNC(=O)C2=C1C=CC(=C2)[N+](=O)[O-]
InChI
InChI=1S/C9H8N2O3/c12-9-8-5-7(11(13)14)2-1-6(8)3-4-10-9/h1-2,5H,3-4H2,(H,10,12)
InChIKey
QJSWPNBVJSANQK-UHFFFAOYSA-N
Compound name
7-nitro-3,4-dihydro-2H-isoquinolin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

195
Patents

192.0535 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.060776 135.7
[M+Na]+ 215.042718 142.7
[M-H]- 191.046224 137.5
[M+NH4]+ 210.087323 153.3
[M+K]+ 231.016658 135.6
[M+H-H2O]+ 175.050760 133.9
[M+HCOO]- 237.051701 156.0
[M+CH3COO]- 251.067351 174.0
[M+Na-2H]- 213.028166 144.7
[M]+ 192.05295142 130.6
[M]- 192.05404858 130.6
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