CID 79608

4,6-diaminopyrimidine

Structural Information

Molecular Formula

C₄H₆N₄

SMILES

C1=C(N=CN=C1N)N

InChI

InChI=1S/C4H6N4/c5-3-1-4(6)8-2-7-3/h1-2H,(H4,5,6,7,8)

InChIKey

MISVBCMQSJUHMH-UHFFFAOYSA-N

Compound name

pyrimidine-4,6-diamine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 5
References: 5262
Patents: 110.05925 Da
Monoisotopic Mass: -0.5
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]+	111.06653	118.8
[M+Na]+	133.04847	127.8
[M-H]-	109.05197	119.5
[M+NH4]+	128.09307	138.1
[M+K]+	149.02241	125.9
[M+H-H2O]+	93.056510	111.8
[M+HCOO]-	155.05745	143.2
[M+CH3COO]-	169.07310	171.1
[M+Na-2H]-	131.03392	127.7
[M]+	110.05870	114.8
[M]-	110.05980	114.8

Literature stripe

literature stripe

Patent stripe

patents stripe