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]+ 238.097486 150.5
[M+Na]+ 260.079428 159.4
[M-H]- 236.082934 154.4
[M+NH4]+ 255.124033 165.3
[M+K]+ 276.053368 153.2
[M+H-H2O]+ 220.087470 141.5
[M+HCOO]- 282.088411 171.9
[M+CH3COO]- 296.104061 162.3
[M+Na-2H]- 258.064876 160.6
[M]+ 237.08966142 148.3
[M]- 237.09075858 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.