CID 386442

5-nitroisoquinolin-1-amine

Structural Information

Molecular Formula
C9H7N3O2
SMILES
C1=CC2=C(C=CN=C2N)C(=C1)[N+](=O)[O-]
InChI
InChI=1S/C9H7N3O2/c10-9-7-2-1-3-8(12(13)14)6(7)4-5-11-9/h1-5H,(H2,10,11)
InChIKey
SRYUOKQAZJCHNX-UHFFFAOYSA-N
Compound name
5-nitroisoquinolin-1-amine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

9
Patents

189.05383 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.061106 133.9
[M+Na]+ 212.043048 142.2
[M-H]- 188.046554 137.3
[M+NH4]+ 207.087653 152.0
[M+K]+ 228.016988 135.3
[M+H-H2O]+ 172.051090 131.6
[M+HCOO]- 234.052031 158.6
[M+CH3COO]- 248.067681 179.0
[M+Na-2H]- 210.028496 144.7
[M]+ 189.05328142 131.1
[M]- 189.05437858 131.1
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