CID 217642

Brn 1466622

Structural Information

Molecular Formula

C₁₁H₁₂N₂O₂

SMILES

CC(=O)NN1CC2=CC=CC=C2CC1=O

InChI

InChI=1S/C11H12N2O2/c1-8(14)12-13-7-10-5-3-2-4-9(10)6-11(13)15/h2-5H,6-7H2,1H3,(H,12,14)

InChIKey

KZEJQPGHFLYWOJ-UHFFFAOYSA-N

Compound name

N-(3-oxo-1,4-dihydroisoquinolin-2-yl)acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 204.08987 Da
Monoisotopic Mass: 0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	205.09715	142.4
[M+Na]+	227.07909	149.7
[M-H]-	203.08259	145.4
[M+NH4]+	222.12369	160.9
[M+K]+	243.05303	147.1
[M+H-H2O]+	187.08713	135.5
[M+HCOO]-	249.08807	162.9
[M+CH3COO]-	263.10372	187.9
[M+Na-2H]-	225.06454	148.8
[M]+	204.08932	140.3
[M]-	204.09042	140.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe