CID 3038045

Trans-1-(2-piperidinoethoxy)-2-benzylindane hydrogen oxalate

Structural Information

Molecular Formula
C23H29NO
SMILES
C1CCN(CC1)CCO[C@H]2[C@@H](CC3=CC=CC=C23)CC4=CC=CC=C4
InChI
InChI=1S/C23H29NO/c1-3-9-19(10-4-1)17-21-18-20-11-5-6-12-22(20)23(21)25-16-15-24-13-7-2-8-14-24/h1,3-6,9-12,21,23H,2,7-8,13-18H2/t21-,23+/m1/s1
InChIKey
LIOJMBTYDKOJGF-GGAORHGYSA-N
Compound name
1-[2-[[(1S,2R)-2-benzyl-2,3-dihydro-1H-inden-1-yl]oxy]ethyl]piperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.2249 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.232176 183.9
[M+Na]+ 358.214118 186.7
[M-H]- 334.217624 191.0
[M+NH4]+ 353.258723 197.9
[M+K]+ 374.188058 180.5
[M+H-H2O]+ 318.222160 173.4
[M+HCOO]- 380.223101 200.1
[M+CH3COO]- 394.238751 192.4
[M+Na-2H]- 356.199566 183.8
[M]+ 335.22435142 179.5
[M]- 335.22544858 179.5
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.