CID 462457

N-(4-methylbenzyl)-(2-pyrimidyl)amine

Structural Information

Molecular Formula

C₁₂H₁₃N₃

SMILES

CC1=CC=C(C=C1)CNC2=NC=CC=N2

InChI

InChI=1S/C12H13N3/c1-10-3-5-11(6-4-10)9-15-12-13-7-2-8-14-12/h2-8H,9H2,1H3,(H,13,14,15)

InChIKey

PWEWIMDHNMYHKP-UHFFFAOYSA-N

Compound name

N-[(4-methylphenyl)methyl]pyrimidin-2-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 199.11095 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]+	200.11823	143.5
[M+Na]+	222.10017	151.1
[M-H]-	198.10367	147.4
[M+NH4]+	217.14477	159.5
[M+K]+	238.07411	147.1
[M+H-H2O]+	182.10821	134.5
[M+HCOO]-	244.10915	166.9
[M+CH3COO]-	258.12480	155.9
[M+Na-2H]-	220.08562	152.6
[M]+	199.11040	142.5
[M]-	199.11150	142.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.