CID 203237

14053-09-9

Structural Information

Molecular Formula
C16H22N2O
SMILES
C1CC(=O)N(C1)CC#CCN2CC3CC=CCC3C2
InChI
InChI=1S/C16H22N2O/c19-16-8-5-11-18(16)10-4-3-9-17-12-14-6-1-2-7-15(14)13-17/h1-2,14-15H,5-13H2
InChIKey
ISKILFGLUIDQFS-UHFFFAOYSA-N
Compound name
1-[4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)but-2-ynyl]pyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.17322 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.18050 161.8
[M+Na]+ 281.16244 169.4
[M-H]- 257.16594 162.8
[M+NH4]+ 276.20704 177.8
[M+K]+ 297.13638 161.4
[M+H-H2O]+ 241.17048 147.1
[M+HCOO]- 303.17142 172.2
[M+CH3COO]- 317.18707 170.1
[M+Na-2H]- 279.14789 159.2
[M]+ 258.17267 151.4
[M]- 258.17377 151.4
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.