CID 3045833

Pyridine, 4-(2,2-dimethyl-5-(3-nitrophenyl)-3-pyrrolidinyl)-, dihydrochloride, cis-(+-)-

Structural Information

Molecular Formula
C17H19N3O2
SMILES
CC1([C@@H](C[C@@H](N1)C2=CC(=CC=C2)[N+](=O)[O-])C3=CC=NC=C3)C
InChI
InChI=1S/C17H19N3O2/c1-17(2)15(12-6-8-18-9-7-12)11-16(19-17)13-4-3-5-14(10-13)20(21)22/h3-10,15-16,19H,11H2,1-2H3/t15-,16+/m0/s1
InChIKey
MPIIFRFNFXJIMY-JKSUJKDBSA-N
Compound name
4-[(3S,5R)-2,2-dimethyl-5-(3-nitrophenyl)pyrrolidin-3-yl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

297.14774 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.15502 168.8
[M+Na]+ 320.13696 182.9
[M+NH4]+ 315.18156 177.9
[M+K]+ 336.11090 178.0
[M-H]- 296.14046 174.7
[M+Na-2H]- 318.12241 178.4
[M]+ 297.14719 172.5
[M]- 297.14829 172.5
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.