CID 516689

Chembl174633

Structural Information

Molecular Formula

C₁₂H₁₄N₄

SMILES

CC1=C(C(=NC(=N1)N)N)CC2=CC=CC=C2

InChI

InChI=1S/C12H14N4/c1-8-10(11(13)16-12(14)15-8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H4,13,14,15,16)

InChIKey

XUVFLMZAMCGKSH-UHFFFAOYSA-N

Compound name

5-benzyl-6-methylpyrimidine-2,4-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 27
Patents: 214.12184 Da
Monoisotopic Mass: 1.8
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]+	215.129116	149.2
[M+Na]+	237.111058	158.0
[M-H]-	213.114564	153.0
[M+NH4]+	232.155663	164.5
[M+K]+	253.084998	153.2
[M+H-H2O]+	197.119100	140.5
[M+HCOO]-	259.120041	172.5
[M+CH3COO]-	273.135691	193.4
[M+Na-2H]-	235.096506	155.1
[M]+	214.12129142	146.5
[M]-	214.12238858	146.5

Literature stripe

literature stripe

Patent stripe

patents stripe