CID 10338280

216884-02-5

Structural Information

Molecular Formula
C20H21NO5
SMILES
COC1=C(C=C(C=C1)C(CC(=O)OC)N2CC3=CC=CC=C3C2=O)OC
InChI
InChI=1S/C20H21NO5/c1-24-17-9-8-13(10-18(17)25-2)16(11-19(22)26-3)21-12-14-6-4-5-7-15(14)20(21)23/h4-10,16H,11-12H2,1-3H3
InChIKey
NTIBXLBUWCCEBH-UHFFFAOYSA-N
Compound name
methyl 3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

64
Patents

355.14197 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.14925 182.9
[M+Na]+ 378.13119 194.8
[M+NH4]+ 373.17579 189.0
[M+K]+ 394.10513 191.0
[M-H]- 354.13469 184.9
[M+Na-2H]- 376.11664 187.2
[M]+ 355.14142 184.9
[M]- 355.14252 184.9
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

patents stripe