CID 3071128

Brn 4456990

Structural Information

Molecular Formula

C₁₁H₈Cl₂N₂O

SMILES

CC1=NC=CC(=O)N1C2=C(C=CC=C2Cl)Cl

InChI

InChI=1S/C11H8Cl2N2O/c1-7-14-6-5-10(16)15(7)11-8(12)3-2-4-9(11)13/h2-6H,1H3

InChIKey

ARBYLXMWTLDNTQ-UHFFFAOYSA-N

Compound name

3-(2,6-dichlorophenyl)-2-methylpyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 254.00137 Da
Monoisotopic Mass: 2.3
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]+	255.00865	148.6
[M+Na]+	276.99059	161.4
[M-H]-	252.99409	152.7
[M+NH4]+	272.03519	164.8
[M+K]+	292.96453	155.0
[M+H-H2O]+	236.99863	141.4
[M+HCOO]-	298.99957	161.7
[M+CH3COO]-	313.01522	161.7
[M+Na-2H]-	274.97604	154.1
[M]+	254.00082	152.9
[M]-	254.00192	152.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe