CID 4962603

3-(trimethoxymethyl)-1,2-dihydroisoquinolin-1-one

Structural Information

Molecular Formula
C13H15NO4
SMILES
COC(C1=CC2=CC=CC=C2C(=O)N1)(OC)OC
InChI
InChI=1S/C13H15NO4/c1-16-13(17-2,18-3)11-8-9-6-4-5-7-10(9)12(15)14-11/h4-8H,1-3H3,(H,14,15)
InChIKey
NQBRJQFNQDAFOV-UHFFFAOYSA-N
Compound name
3-(trimethoxymethyl)-2H-isoquinolin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

249.10011 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.107386 153.9
[M+Na]+ 272.089328 162.8
[M-H]- 248.092834 156.2
[M+NH4]+ 267.133933 170.4
[M+K]+ 288.063268 160.3
[M+H-H2O]+ 232.097370 147.2
[M+HCOO]- 294.098311 173.6
[M+CH3COO]- 308.113961 191.1
[M+Na-2H]- 270.074776 162.3
[M]+ 249.09956142 158.1
[M]- 249.10065858 158.1
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.