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 169.0
[M+Na]+ 320.13696 174.8
[M-H]- 296.14046 175.0
[M+NH4]+ 315.18156 183.3
[M+K]+ 336.11090 165.6
[M+H-H2O]+ 280.14500 164.3
[M+HCOO]- 342.14594 188.5
[M+CH3COO]- 356.16159 194.6
[M+Na-2H]- 318.12241 173.5
[M]+ 297.14719 163.7
[M]- 297.14829 163.7
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.