CID 5271599

Schembl2229953

Structural Information

Molecular Formula

C₁₇H₁₆N₄

SMILES

CC1=CN=C(N=C1NC2=CC=CC=C2)NC3=CC=CC=C3

InChI

InChI=1S/C17H16N4/c1-13-12-18-17(20-15-10-6-3-7-11-15)21-16(13)19-14-8-4-2-5-9-14/h2-12H,1H3,(H2,18,19,20,21)

InChIKey

VHTNBJJTBUNDQC-UHFFFAOYSA-N

Compound name

5-methyl-2-N,4-N-diphenylpyrimidine-2,4-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 22
Patents: 276.13748 Da
Monoisotopic Mass: 4.3
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]+	277.14476	163.4
[M+Na]+	299.12670	170.2
[M-H]-	275.13020	170.4
[M+NH4]+	294.17130	175.6
[M+K]+	315.10064	164.0
[M+H-H2O]+	259.13474	152.6
[M+HCOO]-	321.13568	187.4
[M+CH3COO]-	335.15133	174.3
[M+Na-2H]-	297.11215	172.3
[M]+	276.13693	161.2
[M]-	276.13803	161.2

Literature stripe

literature stripe

Patent stripe

patents stripe