CID 384663

Nsc674708

Structural Information

Molecular Formula
C20H20N2O3
SMILES
C1CCN(C1)CC#CC(C2=CC=CC=C2)(C3=CC=C(C=C3)[N+](=O)[O-])O
InChI
InChI=1S/C20H20N2O3/c23-20(17-7-2-1-3-8-17,13-6-16-21-14-4-5-15-21)18-9-11-19(12-10-18)22(24)25/h1-3,7-12,23H,4-5,14-16H2
InChIKey
DPUSEYVMAHGNQL-UHFFFAOYSA-N
Compound name
1-(4-nitrophenyl)-1-phenyl-4-pyrrolidin-1-ylbut-2-yn-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.1474 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.154676 191.1
[M+Na]+ 359.136618 196.5
[M-H]- 335.140124 194.0
[M+NH4]+ 354.181223 200.7
[M+K]+ 375.110558 184.6
[M+H-H2O]+ 319.144660 179.8
[M+HCOO]- 381.145601 203.5
[M+CH3COO]- 395.161251 204.8
[M+Na-2H]- 357.122066 192.8
[M]+ 336.14685142 179.8
[M]- 336.14794858 179.8
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.