CID 11528435

Simpinicline

Structural Information

Molecular Formula

C₁₀H₁₃N₃

SMILES

C1CNC[C@H]1/C=C/C2=CN=CN=C2

InChI

InChI=1S/C10H13N3/c1(9-3-4-11-5-9)2-10-6-12-8-13-7-10/h1-2,6-9,11H,3-5H2/b2-1+/t9-/m0/s1

InChIKey

FNEHSHNEXMPCLJ-VWCDRPFISA-N

Compound name

5-[(E)-2-[(3R)-pyrrolidin-3-yl]ethenyl]pyrimidine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 109
Patents: 175.11095 Da
Monoisotopic Mass: 0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	176.11823	139.6
[M+Na]+	198.10017	145.8
[M-H]-	174.10367	140.0
[M+NH4]+	193.14477	156.2
[M+K]+	214.07411	141.7
[M+H-H2O]+	158.10821	130.5
[M+HCOO]-	220.10915	157.9
[M+CH3COO]-	234.12480	150.7
[M+Na-2H]-	196.08562	144.5
[M]+	175.11040	134.0
[M]-	175.11150	134.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe