CID 3058069

Brn 5591379

Structural Information

Molecular Formula
C19H22N2O3
SMILES
C[C@@H]1CCC[C@@H](N1CC#CCON2C(=O)C3=CC=CC=C3C2=O)C
InChI
InChI=1S/C19H22N2O3/c1-14-8-7-9-15(2)20(14)12-5-6-13-24-21-18(22)16-10-3-4-11-17(16)19(21)23/h3-4,10-11,14-15H,7-9,12-13H2,1-2H3/t14-,15+
InChIKey
PBTSDRVQDNSVRY-GASCZTMLSA-N
Compound name
2-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]but-2-ynoxy]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.16306 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.17034 176.0
[M+Na]+ 349.15228 185.6
[M-H]- 325.15578 177.8
[M+NH4]+ 344.19688 188.5
[M+K]+ 365.12622 177.5
[M+H-H2O]+ 309.16032 161.3
[M+HCOO]- 371.16126 186.5
[M+CH3COO]- 385.17691 213.9
[M+Na-2H]- 347.13773 173.7
[M]+ 326.16251 170.0
[M]- 326.16361 170.0
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.