CID 492149

Tcmdc-137728

Structural Information

Molecular Formula

C₁₂H₁₆N₄

SMILES

CC1=C(C(=NC(=N1)N)N)C#CC2CCCC2

InChI

InChI=1S/C12H16N4/c1-8-10(11(13)16-12(14)15-8)7-6-9-4-2-3-5-9/h9H,2-5H2,1H3,(H4,13,14,15,16)

InChIKey

SECSDLWQXKRZDG-UHFFFAOYSA-N

Compound name

5-(2-cyclopentylethynyl)-6-methylpyrimidine-2,4-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 216.1375 Da
Monoisotopic Mass: 2.3
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]+	217.14478	151.6
[M+Na]+	239.12672	160.4
[M-H]-	215.13022	152.2
[M+NH4]+	234.17132	166.1
[M+K]+	255.10066	154.8
[M+H-H2O]+	199.13476	136.9
[M+HCOO]-	261.13570	166.7
[M+CH3COO]-	275.15135	160.9
[M+Na-2H]-	237.11217	151.8
[M]+	216.13695	140.6
[M]-	216.13805	140.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.