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]+ 203.11789 143.0
[M+Na]+ 225.09983 151.9
[M-H]- 201.10333 145.9
[M+NH4]+ 220.14443 161.7
[M+K]+ 241.07377 147.7
[M+H-H2O]+ 185.10787 135.8
[M+HCOO]- 247.10881 166.0
[M+CH3COO]- 261.12446 188.1
[M+Na-2H]- 223.08528 150.8
[M]+ 202.11006 143.0
[M]- 202.11116 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.