CID 135480626

Chembl297890

Structural Information

Molecular Formula

C₁₁H₁₀ClN₃O₂

SMILES

COC1=CC=CC=C1C2=C(C(=O)NC(=N2)N)Cl

InChI

InChI=1S/C11H10ClN3O2/c1-17-7-5-3-2-4-6(7)9-8(12)10(16)15-11(13)14-9/h2-5H,1H3,(H3,13,14,15,16)

InChIKey

SDNLXFAKPKNJRE-UHFFFAOYSA-N

Compound name

2-amino-5-chloro-4-(2-methoxyphenyl)-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 11
Patents: 251.04616 Da
Monoisotopic Mass: 1.1
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]+	252.05344	152.4
[M+Na]+	274.03538	163.7
[M-H]-	250.03888	155.7
[M+NH4]+	269.07998	167.0
[M+K]+	290.00932	157.6
[M+H-H2O]+	234.04342	144.9
[M+HCOO]-	296.04436	170.0
[M+CH3COO]-	310.06001	192.1
[M+Na-2H]-	272.02083	157.6
[M]+	251.04561	153.7
[M]-	251.04671	153.7

Literature stripe

literature stripe

Patent stripe

patents stripe