CID 78721

4-amino-6-chloro-5-methoxypyrimidine

Structural Information

Molecular Formula

C₅H₆ClN₃O

SMILES

COC1=C(N=CN=C1Cl)N

InChI

InChI=1S/C5H6ClN3O/c1-10-3-4(6)8-2-9-5(3)7/h2H,1H3,(H2,7,8,9)

InChIKey

AAJZJNHQPBMCFV-UHFFFAOYSA-N

Compound name

6-chloro-5-methoxypyrimidin-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 111
Patents: 159.01994 Da
Monoisotopic Mass: 0.8
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]+	160.02722	127.8
[M+Na]+	182.00916	138.6
[M-H]-	158.01266	128.8
[M+NH4]+	177.05376	146.8
[M+K]+	197.98310	135.6
[M+H-H2O]+	142.01720	121.6
[M+HCOO]-	204.01814	147.0
[M+CH3COO]-	218.03379	176.9
[M+Na-2H]-	179.99461	135.5
[M]+	159.01939	129.5
[M]-	159.02049	129.5

Literature stripe

literature stripe

Patent stripe

patents stripe