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 176.5
[M+Na]+ 350.14752 182.5
[M-H]- 326.15102 182.7
[M+NH4]+ 345.19212 189.8
[M+K]+ 366.12146 173.7
[M+H-H2O]+ 310.15556 171.8
[M+HCOO]- 372.15650 195.8
[M+CH3COO]- 386.17215 200.8
[M+Na-2H]- 348.13297 180.1
[M]+ 327.15775 173.3
[M]- 327.15885 173.3
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.