CID 3015699

34654-81-4

Structural Information

Molecular Formula

C₉H₁₄ClN₃O₂

SMILES

CN1C(=CC(=O)N(C1=O)C)NCCCCl

InChI

InChI=1S/C9H14ClN3O2/c1-12-7(11-5-3-4-10)6-8(14)13(2)9(12)15/h6,11H,3-5H2,1-2H3

InChIKey

RPYBDDBZRQGARJ-UHFFFAOYSA-N

Compound name

6-(3-chloropropylamino)-1,3-dimethylpyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 231.07745 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]+	232.08473	147.4
[M+Na]+	254.06667	161.0
[M+NH4]+	249.11127	153.9
[M+K]+	270.04061	154.6
[M-H]-	230.07017	147.9
[M+Na-2H]-	252.05212	152.8
[M]+	231.07690	149.5
[M]-	231.07800	149.5

Literature stripe

literature stripe

Patent stripe

patents stripe