CID 41513

55680-90-5

Structural Information

Molecular Formula
C17H22N2O2
SMILES
C1CCN(CC1)CC#CCN2C(=O)C3CC=CCC3C2=O
InChI
InChI=1S/C17H22N2O2/c20-16-14-8-2-3-9-15(14)17(21)19(16)13-7-6-12-18-10-4-1-5-11-18/h2-3,14-15H,1,4-5,8-13H2
InChIKey
GTUXVDOUHLMFFC-UHFFFAOYSA-N
Compound name
2-(4-piperidin-1-ylbut-2-ynyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.16812 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.17540 166.9
[M+Na]+ 309.15734 174.2
[M-H]- 285.16084 167.8
[M+NH4]+ 304.20194 180.4
[M+K]+ 325.13128 165.9
[M+H-H2O]+ 269.16538 152.1
[M+HCOO]- 331.16632 175.4
[M+CH3COO]- 345.18197 174.4
[M+Na-2H]- 307.14279 165.0
[M]+ 286.16757 155.8
[M]- 286.16867 155.8
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.