CID 3058073

74484-72-3

Structural Information

Molecular Formula
C19H22N2O2
SMILES
C[C@@H]1CCC[C@@H](N1CC#CCN2C(=O)C3=CC=CC=C3C2=O)C
InChI
InChI=1S/C19H22N2O2/c1-14-8-7-9-15(2)20(14)12-5-6-13-21-18(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
YHVMEFGDAJAWLZ-GASCZTMLSA-N
Compound name
2-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]but-2-ynyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.16812 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.175396 174.0
[M+Na]+ 333.157338 183.8
[M-H]- 309.160844 175.7
[M+NH4]+ 328.201943 187.2
[M+K]+ 349.131278 175.0
[M+H-H2O]+ 293.165380 159.4
[M+HCOO]- 355.166321 184.3
[M+CH3COO]- 369.181971 212.0
[M+Na-2H]- 331.142786 171.5
[M]+ 310.16757142 166.6
[M]- 310.16866858 166.6
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.