CID 210540

21279-99-2

Structural Information

Molecular Formula

C₁₆H₁₉N₅O₂

SMILES

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=NC(=NC=C4)N

InChI

InChI=1S/C16H19N5O2/c17-16-18-4-3-15(19-16)21-7-5-20(6-8-21)10-12-1-2-13-14(9-12)23-11-22-13/h1-4,9H,5-8,10-11H2,(H2,17,18,19)

InChIKey

OLPFDRAWRAGQNG-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 313.15387 Da
Monoisotopic Mass: 1.4
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]+	314.161146	174.2
[M+Na]+	336.143088	180.6
[M-H]-	312.146594	179.6
[M+NH4]+	331.187693	182.1
[M+K]+	352.117028	177.3
[M+H-H2O]+	296.151130	162.6
[M+HCOO]-	358.152071	187.4
[M+CH3COO]-	372.167721	183.1
[M+Na-2H]-	334.128536	177.2
[M]+	313.15332142	170.8
[M]-	313.15441858	170.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.