CID 2818501

331959-42-3

Structural Information

Molecular Formula

C₁₃H₁₅NO₃

SMILES

CCC1=C2C=C(C(=CC2=CC(=O)N1)OC)OC

InChI

InChI=1S/C13H15NO3/c1-4-10-9-7-12(17-3)11(16-2)5-8(9)6-13(15)14-10/h5-7H,4H2,1-3H3,(H,14,15)

InChIKey

DCVWACZNVRBNJN-UHFFFAOYSA-N

Compound name

1-ethyl-6,7-dimethoxy-2H-isoquinolin-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 14
Patents: 233.1052 Da
Monoisotopic Mass: 0.8
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]+	234.112476	149.6
[M+Na]+	256.094418	160.1
[M-H]-	232.097924	152.4
[M+NH4]+	251.139023	167.4
[M+K]+	272.068358	156.6
[M+H-H2O]+	216.102460	142.9
[M+HCOO]-	278.103401	170.7
[M+CH3COO]-	292.119051	191.0
[M+Na-2H]-	254.079866	155.7
[M]+	233.10465142	153.6
[M]-	233.10574858	153.6

Literature stripe

literature stripe

Patent stripe

patents stripe