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]+ 298.155016 169.0
[M+Na]+ 320.136958 174.8
[M-H]- 296.140464 175.0
[M+NH4]+ 315.181563 183.3
[M+K]+ 336.110898 165.6
[M+H-H2O]+ 280.145000 164.3
[M+HCOO]- 342.145941 188.5
[M+CH3COO]- 356.161591 194.6
[M+Na-2H]- 318.122406 173.5
[M]+ 297.14719142 163.7
[M]- 297.14828858 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.