CID 94343

1,2,3,6-tetrahydro-n-octyl-3,6-methanophthalimide

Structural Information

Molecular Formula
C17H25NO2
SMILES
CCCCCCCCN1C(=O)C2C3CC(C2C1=O)C=C3
InChI
InChI=1S/C17H25NO2/c1-2-3-4-5-6-7-10-18-16(19)14-12-8-9-13(11-12)15(14)17(18)20/h8-9,12-15H,2-7,10-11H2,1H3
InChIKey
YLHCJWZWKGVBOS-UHFFFAOYSA-N
Compound name
4-octyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

10
Patents

275.18854 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.195816 171.8
[M+Na]+ 298.177758 179.3
[M-H]- 274.181264 174.1
[M+NH4]+ 293.222363 195.0
[M+K]+ 314.151698 174.9
[M+H-H2O]+ 258.185800 167.1
[M+HCOO]- 320.186741 190.3
[M+CH3COO]- 334.202391 203.1
[M+Na-2H]- 296.163206 169.1
[M]+ 275.18799142 175.3
[M]- 275.18908858 175.3
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