CID 388635

Nsc683647

Structural Information

Molecular Formula

C₁₂H₁₂ClN₃O₂

SMILES

CC1=C(C=C(C=C1)NC2=C(C(=O)NC(=O)N2)C)Cl

InChI

InChI=1S/C12H12ClN3O2/c1-6-3-4-8(5-9(6)13)14-10-7(2)11(17)16-12(18)15-10/h3-5H,1-2H3,(H3,14,15,16,17,18)

InChIKey

ZCNDTRWHQKQXGI-UHFFFAOYSA-N

Compound name

6-(3-chloro-4-methylanilino)-5-methyl-1H-pyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 265.0618 Da
Monoisotopic Mass: 2.1
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]+	266.069076	156.7
[M+Na]+	288.051018	168.3
[M-H]-	264.054524	159.3
[M+NH4]+	283.095623	170.6
[M+K]+	304.024958	160.9
[M+H-H2O]+	248.059060	149.5
[M+HCOO]-	310.060001	173.2
[M+CH3COO]-	324.075651	193.9
[M+Na-2H]-	286.036466	161.1
[M]+	265.06125142	157.2
[M]-	265.06234858	157.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.