CID 3045829

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

Structural Information

Molecular Formula
C18H21N3O3
SMILES
CC1([C@@H](C[C@@H](N1)C2=CC(=C(C=C2)OC)[N+](=O)[O-])C3=CC=NC=C3)C
InChI
InChI=1S/C18H21N3O3/c1-18(2)14(12-6-8-19-9-7-12)11-15(20-18)13-4-5-17(24-3)16(10-13)21(22)23/h4-10,14-15,20H,11H2,1-3H3/t14-,15+/m0/s1
InChIKey
ZQWRIBQURGOBOH-LSDHHAIUSA-N
Compound name
4-[(3S,5R)-5-(4-methoxy-3-nitrophenyl)-2,2-dimethylpyrrolidin-3-yl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

327.1583 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.16558 176.3
[M+Na]+ 350.14752 190.0
[M+NH4]+ 345.19212 184.7
[M+K]+ 366.12146 185.7
[M-H]- 326.15102 181.8
[M+Na-2H]- 348.13297 185.0
[M]+ 327.15775 179.8
[M]- 327.15885 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.