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]+ 337.15468 191.1
[M+Na]+ 359.13662 196.5
[M-H]- 335.14012 194.0
[M+NH4]+ 354.18122 200.7
[M+K]+ 375.11056 184.6
[M+H-H2O]+ 319.14466 179.8
[M+HCOO]- 381.14560 203.5
[M+CH3COO]- 395.16125 204.8
[M+Na-2H]- 357.12207 192.8
[M]+ 336.14685 179.8
[M]- 336.14795 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.