CID 75511117

3-[(pyridin-3-yl)amino]-1,2-dihydroisoquinolin-1-one

Structural Information

Molecular Formula
C14H11N3O
SMILES
C1=CC=C2C(=C1)C=C(NC2=O)NC3=CN=CC=C3
InChI
InChI=1S/C14H11N3O/c18-14-12-6-2-1-4-10(12)8-13(17-14)16-11-5-3-7-15-9-11/h1-9H,(H2,16,17,18)
InChIKey
SQKITEYMEDVJIE-UHFFFAOYSA-N
Compound name
3-(pyridin-3-ylamino)-2H-isoquinolin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

237.09021 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.09749 150.5
[M+Na]+ 260.07943 159.4
[M-H]- 236.08293 154.4
[M+NH4]+ 255.12403 165.3
[M+K]+ 276.05337 153.2
[M+H-H2O]+ 220.08747 141.5
[M+HCOO]- 282.08841 171.9
[M+CH3COO]- 296.10406 162.3
[M+Na-2H]- 258.06488 160.6
[M]+ 237.08966 148.3
[M]- 237.09076 148.3
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

No patent data available for this compound.