CID 496751

Nsc698193

Structural Information

Molecular Formula
C21H21NO3
SMILES
C1CC(C(C1)(C#CC2=CC3=C(C=C2)OCO3)O)NCC4=CC=CC=C4
InChI
InChI=1S/C21H21NO3/c23-21(12-10-16-8-9-18-19(13-16)25-15-24-18)11-4-7-20(21)22-14-17-5-2-1-3-6-17/h1-3,5-6,8-9,13,20,22-23H,4,7,11,14-15H2
InChIKey
OLWMOSNKCBCNMA-UHFFFAOYSA-N
Compound name
1-[2-(1,3-benzodioxol-5-yl)ethynyl]-2-(benzylamino)cyclopentan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.15213 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.15941 181.4
[M+Na]+ 358.14135 191.0
[M-H]- 334.14485 188.1
[M+NH4]+ 353.18595 195.5
[M+K]+ 374.11529 182.1
[M+H-H2O]+ 318.14939 168.5
[M+HCOO]- 380.15033 194.7
[M+CH3COO]- 394.16598 190.2
[M+Na-2H]- 356.12680 182.5
[M]+ 335.15158 174.5
[M]- 335.15268 174.5
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.