CID 53414240

857939-05-0

Structural Information

Molecular Formula
C12H14N2O
SMILES
C1=CC=C2C(=C1)C=CN(C2=O)CCCN
InChI
InChI=1S/C12H14N2O/c13-7-3-8-14-9-6-10-4-1-2-5-11(10)12(14)15/h1-2,4-6,9H,3,7-8,13H2
InChIKey
ZIIGXYHYECHXIR-UHFFFAOYSA-N
Compound name
2-(3-aminopropyl)isoquinolin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

202.11061 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.117886 143.0
[M+Na]+ 225.099828 151.9
[M-H]- 201.103334 145.9
[M+NH4]+ 220.144433 161.7
[M+K]+ 241.073768 147.7
[M+H-H2O]+ 185.107870 135.8
[M+HCOO]- 247.108811 166.0
[M+CH3COO]- 261.124461 188.1
[M+Na-2H]- 223.085276 150.8
[M]+ 202.11006142 143.0
[M]- 202.11115858 143.0
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

No patent data available for this compound.