CID 146446473

1-(1,3-dioxoisoindolin-2-yl) 4-methyl bicyclo[2.2.2]octane-1,4-dicarboxylate

Structural Information

Molecular Formula
C19H19NO6
SMILES
COC(=O)C12CCC(CC1)(CC2)C(=O)ON3C(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C19H19NO6/c1-25-16(23)18-6-9-19(10-7-18,11-8-18)17(24)26-20-14(21)12-4-2-3-5-13(12)15(20)22/h2-5H,6-11H2,1H3
InChIKey
RDWABNMBEQIXDM-UHFFFAOYSA-N
Compound name
4-O-(1,3-dioxoisoindol-2-yl) 1-O-methyl bicyclo[2.2.2]octane-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

357.12125 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.12853 177.0
[M+Na]+ 380.11047 181.4
[M-H]- 356.11397 175.8
[M+NH4]+ 375.15507 198.3
[M+K]+ 396.08441 178.6
[M+H-H2O]+ 340.11851 169.6
[M+HCOO]- 402.11945 183.9
[M+CH3COO]- 416.13510 185.0
[M+Na-2H]- 378.09592 183.9
[M]+ 357.12070 181.3
[M]- 357.12180 181.3
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

patents stripe