CID 12197586

53661-31-7

Structural Information

Molecular Formula

C₁₀H₁₀N₂O

SMILES

C1CCC2=C(C(=O)NC=C2C1)C#N

InChI

InChI=1S/C10H10N2O/c11-5-9-8-4-2-1-3-7(8)6-12-10(9)13/h6H,1-4H2,(H,12,13)

InChIKey

IGNWFQOCRCXUJK-UHFFFAOYSA-N

Compound name

3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 174.07932 Da
Monoisotopic Mass: 0.6
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]+	175.08660	140.7
[M+Na]+	197.06854	153.1
[M+NH4]+	192.11314	145.9
[M+K]+	213.04248	143.1
[M-H]-	173.07204	135.2
[M+Na-2H]-	195.05399	143.7
[M]+	174.07877	140.0
[M]-	174.07987	140.0

Literature stripe

literature stripe

Patent stripe

patents stripe