CID 659917

Tcmdc-123663

Structural Information

Molecular Formula

C₁₆H₂₂N₄

SMILES

CCCCNC1=NC(=NC(=C1)C)NCC2=CC=CC=C2

InChI

InChI=1S/C16H22N4/c1-3-4-10-17-15-11-13(2)19-16(20-15)18-12-14-8-6-5-7-9-14/h5-9,11H,3-4,10,12H2,1-2H3,(H2,17,18,19,20)

InChIKey

DPOXNTYFLHVMNX-UHFFFAOYSA-N

Compound name

2-N-benzyl-4-N-butyl-6-methylpyrimidine-2,4-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 10
References: 1
Patents: 270.18445 Da
Monoisotopic Mass: 4.0
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]+	271.19173	165.3
[M+Na]+	293.17367	171.2
[M-H]-	269.17717	168.8
[M+NH4]+	288.21827	178.4
[M+K]+	309.14761	166.1
[M+H-H2O]+	253.18171	155.2
[M+HCOO]-	315.18265	188.4
[M+CH3COO]-	329.19830	205.4
[M+Na-2H]-	291.15912	171.9
[M]+	270.18390	165.4
[M]-	270.18500	165.4

Literature stripe

literature stripe

Patent stripe

patents stripe