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]+ 250.10739 153.9
[M+Na]+ 272.08933 162.8
[M-H]- 248.09283 156.2
[M+NH4]+ 267.13393 170.4
[M+K]+ 288.06327 160.3
[M+H-H2O]+ 232.09737 147.2
[M+HCOO]- 294.09831 173.6
[M+CH3COO]- 308.11396 191.1
[M+Na-2H]- 270.07478 162.3
[M]+ 249.09956 158.1
[M]- 249.10066 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.