CID 6480662

2-[2-methyl-1-(1-oxoisochroman-3-yl)propyl]isoindoline-1,3-dione

Structural Information

Molecular Formula
C21H19NO4
SMILES
CC(C)C(C1CC2=CC=CC=C2C(=O)O1)N3C(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C21H19NO4/c1-12(2)18(17-11-13-7-3-4-8-14(13)21(25)26-17)22-19(23)15-9-5-6-10-16(15)20(22)24/h3-10,12,17-18H,11H2,1-2H3
InChIKey
GCEJSQGRLDYOID-UHFFFAOYSA-N
Compound name
2-[2-methyl-1-(1-oxo-3,4-dihydroisochromen-3-yl)propyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.1314 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.13868 181.5
[M+Na]+ 372.12062 188.9
[M-H]- 348.12412 189.2
[M+NH4]+ 367.16522 195.4
[M+K]+ 388.09456 185.4
[M+H-H2O]+ 332.12866 173.5
[M+HCOO]- 394.12960 196.2
[M+CH3COO]- 408.14525 191.9
[M+Na-2H]- 370.10607 181.0
[M]+ 349.13085 182.3
[M]- 349.13195 182.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.