CID 53458

76167-77-6

Structural Information

Molecular Formula

C₁₇H₂₀N₄O₂

SMILES

C1CN(CCC1NC2=NC=CC=N2)CC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C17H20N4O2/c1-6-18-17(19-7-1)20-14-4-8-21(9-5-14)11-13-2-3-15-16(10-13)23-12-22-15/h1-3,6-7,10,14H,4-5,8-9,11-12H2,(H,18,19,20)

InChIKey

HSPSMJLOWFXYAL-UHFFFAOYSA-N

Compound name

N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]pyrimidin-2-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 312.15863 Da
Monoisotopic Mass: 2.4
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]+	313.165906	171.7
[M+Na]+	335.147848	176.6
[M-H]-	311.151354	178.3
[M+NH4]+	330.192453	181.0
[M+K]+	351.121788	173.9
[M+H-H2O]+	295.155890	160.4
[M+HCOO]-	357.156831	186.6
[M+CH3COO]-	371.172481	180.9
[M+Na-2H]-	333.133296	176.3
[M]+	312.15808142	168.5
[M]-	312.15917858	168.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.