CID 239967

Nsc45798

Structural Information

Molecular Formula

C₁₀H₁₀N₄

SMILES

C1=CC=C(C=C1)NC2=NC(=NC=C2)N

InChI

InChI=1S/C10H10N4/c11-10-12-7-6-9(14-10)13-8-4-2-1-3-5-8/h1-7H,(H3,11,12,13,14)

InChIKey

RFRREALVLUCVCA-UHFFFAOYSA-N

Compound name

4-N-phenylpyrimidine-2,4-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 106
Patents: 186.09055 Da
Monoisotopic Mass: 1.7
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]+	187.09783	138.1
[M+Na]+	209.07977	145.8
[M-H]-	185.08327	141.9
[M+NH4]+	204.12437	154.1
[M+K]+	225.05371	141.8
[M+H-H2O]+	169.08781	129.3
[M+HCOO]-	231.08875	162.7
[M+CH3COO]-	245.10440	150.7
[M+Na-2H]-	207.06522	147.8
[M]+	186.09000	134.8
[M]-	186.09110	134.8

Literature stripe

literature stripe

Patent stripe

patents stripe