CID 81883579

2060052-57-3

Structural Information

Molecular Formula
C12H14N2O2
SMILES
C1=CC=C2C(=C1)C=CN(C2=O)CC(CN)O
InChI
InChI=1S/C12H14N2O2/c13-7-10(15)8-14-6-5-9-3-1-2-4-11(9)12(14)16/h1-6,10,15H,7-8,13H2
InChIKey
LIISBXOIHLNBQP-UHFFFAOYSA-N
Compound name
2-(3-amino-2-hydroxypropyl)isoquinolin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.10553 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.112806 146.8
[M+Na]+ 241.094748 154.9
[M-H]- 217.098254 148.4
[M+NH4]+ 236.139353 164.0
[M+K]+ 257.068688 151.0
[M+H-H2O]+ 201.102790 139.9
[M+HCOO]- 263.103731 167.5
[M+CH3COO]- 277.119381 188.7
[M+Na-2H]- 239.080196 153.0
[M]+ 218.10498142 145.9
[M]- 218.10607858 145.9
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.