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-[(2S,6R)-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]+ 311.17540 174.0
[M+Na]+ 333.15734 183.8
[M-H]- 309.16084 175.7
[M+NH4]+ 328.20194 187.2
[M+K]+ 349.13128 175.0
[M+H-H2O]+ 293.16538 159.4
[M+HCOO]- 355.16632 184.3
[M+CH3COO]- 369.18197 212.0
[M+Na-2H]- 331.14279 171.5
[M]+ 310.16757 166.6
[M]- 310.16867 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.