CID 5457

Thonzylamine

Structural Information

Molecular Formula

C₁₆H₂₂N₄O

SMILES

CN(C)CCN(CC1=CC=C(C=C1)OC)C2=NC=CC=N2

InChI

InChI=1S/C16H22N4O/c1-19(2)11-12-20(16-17-9-4-10-18-16)13-14-5-7-15(21-3)8-6-14/h4-10H,11-13H2,1-3H3

InChIKey

GULNIHOSWFYMRN-UHFFFAOYSA-N

Compound name

N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-pyrimidin-2-ylethane-1,2-diamine

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 41
References: 2556
Patents: 286.17935 Da
Monoisotopic Mass: 2.6
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]+	287.186626	168.8
[M+Na]+	309.168568	173.8
[M-H]-	285.172074	174.9
[M+NH4]+	304.213173	182.0
[M+K]+	325.142508	172.2
[M+H-H2O]+	269.176610	157.8
[M+HCOO]-	331.177551	193.0
[M+CH3COO]-	345.193201	213.1
[M+Na-2H]-	307.154016	174.7
[M]+	286.17880142	172.4
[M]-	286.17989858	172.4

Literature stripe

literature stripe

Patent stripe

patents stripe