CID 129416097

7-nitro-1,2,3,4-tetrahydroisoquinolin-3-one

Structural Information

Molecular Formula
C9H8N2O3
SMILES
C1C2=C(CNC1=O)C=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C9H8N2O3/c12-9-4-6-1-2-8(11(13)14)3-7(6)5-10-9/h1-3H,4-5H2,(H,10,12)
InChIKey
SFYABQXMXHCEAK-UHFFFAOYSA-N
Compound name
7-nitro-2,4-dihydro-1H-isoquinolin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

192.0535 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.06078 136.0
[M+Na]+ 215.04272 149.2
[M+NH4]+ 210.08732 144.2
[M+K]+ 231.01666 145.9
[M-H]- 191.04622 138.7
[M+Na-2H]- 213.02817 141.3
[M]+ 192.05295 138.3
[M]- 192.05405 138.3
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