CID 13521672

22246-04-4

Structural Information

Molecular Formula

C₁₀H₁₁NO₂

SMILES

COC1=CC2=C(CCNC2=O)C=C1

InChI

InChI=1S/C10H11NO2/c1-13-8-3-2-7-4-5-11-10(12)9(7)6-8/h2-3,6H,4-5H2,1H3,(H,11,12)

InChIKey

QBEYUVIGABSXEU-UHFFFAOYSA-N

Compound name

7-methoxy-3,4-dihydro-2H-isoquinolin-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 148
Patents: 177.07898 Da
Monoisotopic Mass: 1.2
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]+	178.08626	135.5
[M+Na]+	200.06820	143.6
[M-H]-	176.07170	137.3
[M+NH4]+	195.11280	154.9
[M+K]+	216.04214	140.5
[M+H-H2O]+	160.07624	129.2
[M+HCOO]-	222.07718	154.6
[M+CH3COO]-	236.09283	178.0
[M+Na-2H]-	198.05365	142.7
[M]+	177.07843	133.3
[M]-	177.07953	133.3

Literature stripe

literature stripe

Patent stripe

patents stripe