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]+ 328.165576 176.5
[M+Na]+ 350.147518 182.5
[M-H]- 326.151024 182.7
[M+NH4]+ 345.192123 189.8
[M+K]+ 366.121458 173.7
[M+H-H2O]+ 310.155560 171.8
[M+HCOO]- 372.156501 195.8
[M+CH3COO]- 386.172151 200.8
[M+Na-2H]- 348.132966 180.1
[M]+ 327.15775142 173.3
[M]- 327.15884858 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.