CID 2072

5-aminoisoquinolin-1(2h)-one

Structural Information

Molecular Formula
C9H8N2O
SMILES
C1=CC2=C(C=CNC2=O)C(=C1)N
InChI
InChI=1S/C9H8N2O/c10-8-3-1-2-7-6(8)4-5-11-9(7)12/h1-5H,10H2,(H,11,12)
InChIKey
SVASVGVAQIVSEZ-UHFFFAOYSA-N
Compound name
5-amino-2H-isoquinolin-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

54
References

409
Patents

160.06366 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.070936 129.4
[M+Na]+ 183.052878 139.3
[M-H]- 159.056384 131.6
[M+NH4]+ 178.097483 149.2
[M+K]+ 199.026818 135.0
[M+H-H2O]+ 143.060920 123.3
[M+HCOO]- 205.061861 152.0
[M+CH3COO]- 219.077511 143.1
[M+Na-2H]- 181.038326 138.5
[M]+ 160.06311142 126.7
[M]- 160.06420858 126.7
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