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]+ 336.23218 183.9
[M+Na]+ 358.21412 186.7
[M-H]- 334.21762 191.0
[M+NH4]+ 353.25872 197.9
[M+K]+ 374.18806 180.5
[M+H-H2O]+ 318.22216 173.4
[M+HCOO]- 380.22310 200.1
[M+CH3COO]- 394.23875 192.4
[M+Na-2H]- 356.19957 183.8
[M]+ 335.22435 179.5
[M]- 335.22545 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.