CID 15959158

Chembl302755

Structural Information

Molecular Formula
C20H22N2O3
SMILES
COC1=C(C=C(C=C1)CC2(C3=CC=CC=C3C4=NCCCN42)O)OC
InChI
InChI=1S/C20H22N2O3/c1-24-17-9-8-14(12-18(17)25-2)13-20(23)16-7-4-3-6-15(16)19-21-10-5-11-22(19)20/h3-4,6-9,12,23H,5,10-11,13H2,1-2H3
InChIKey
JTAXVNKJPOXXQC-UHFFFAOYSA-N
Compound name
6-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-2H-pyrimido[1,2-b]isoindol-6-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

338.16306 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.17034 181.3
[M+Na]+ 361.15228 189.7
[M-H]- 337.15578 185.9
[M+NH4]+ 356.19688 197.3
[M+K]+ 377.12622 184.4
[M+H-H2O]+ 321.16032 171.8
[M+HCOO]- 383.16126 197.3
[M+CH3COO]- 397.17691 191.4
[M+Na-2H]- 359.13773 185.0
[M]+ 338.16251 183.0
[M]- 338.16361 183.0
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.