CID 3045898

3-phenyl-1'-(2-propynyl)spiro(isobenzofuran-1(3h),4'-piperidine)

Structural Information

Molecular Formula
C21H21NO
SMILES
C#CCN1CCC2(CC1)C3=CC=CC=C3C(O2)C4=CC=CC=C4
InChI
InChI=1S/C21H21NO/c1-2-14-22-15-12-21(13-16-22)19-11-7-6-10-18(19)20(23-21)17-8-4-3-5-9-17/h1,3-11,20H,12-16H2
InChIKey
YSUMOYKBXHKNMK-UHFFFAOYSA-N
Compound name
1-phenyl-1'-prop-2-ynylspiro[1H-2-benzofuran-3,4'-piperidine]
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

303.16232 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.16960 175.0
[M+Na]+ 326.15154 185.3
[M-H]- 302.15504 179.8
[M+NH4]+ 321.19614 189.8
[M+K]+ 342.12548 174.5
[M+H-H2O]+ 286.15958 159.8
[M+HCOO]- 348.16052 185.9
[M+CH3COO]- 362.17617 183.6
[M+Na-2H]- 324.13699 176.7
[M]+ 303.16177 165.9
[M]- 303.16287 165.9
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

patents stripe