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-[(2S,6R)-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]+ 327.170336 176.0
[M+Na]+ 349.152278 185.6
[M-H]- 325.155784 177.8
[M+NH4]+ 344.196883 188.5
[M+K]+ 365.126218 177.5
[M+H-H2O]+ 309.160320 161.3
[M+HCOO]- 371.161261 186.5
[M+CH3COO]- 385.176911 213.9
[M+Na-2H]- 347.137726 173.7
[M]+ 326.16251142 170.0
[M]- 326.16360858 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.