CID 414677

66131-69-9

Structural Information

Molecular Formula

C₅H₈N₄

SMILES

CNC1=NC=NC(=C1)N

InChI

InChI=1S/C5H8N4/c1-7-5-2-4(6)8-3-9-5/h2-3H,1H3,(H3,6,7,8,9)

InChIKey

OWHSQUDSJWIYDC-UHFFFAOYSA-N

Compound name

4-N-methylpyrimidine-4,6-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
Patents: 124.0749 Da
Monoisotopic Mass: 0.2
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]+	125.08218	123.0
[M+Na]+	147.06412	131.5
[M-H]-	123.06762	124.0
[M+NH4]+	142.10872	142.0
[M+K]+	163.03806	129.7
[M+H-H2O]+	107.07216	115.8
[M+HCOO]-	169.07310	147.7
[M+CH3COO]-	183.08875	174.8
[M+Na-2H]-	145.04957	132.4
[M]+	124.07435	120.4
[M]-	124.07545	120.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe