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]+ 287.175396 166.9
[M+Na]+ 309.157338 174.2
[M-H]- 285.160844 167.8
[M+NH4]+ 304.201943 180.4
[M+K]+ 325.131278 165.9
[M+H-H2O]+ 269.165380 152.1
[M+HCOO]- 331.166321 175.4
[M+CH3COO]- 345.181971 174.4
[M+Na-2H]- 307.142786 165.0
[M]+ 286.16757142 155.8
[M]- 286.16866858 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.