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: 21
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	146.9
[M+Na]+	254.06667	158.4
[M-H]-	230.07017	148.7
[M+NH4]+	249.11127	163.8
[M+K]+	270.04061	154.1
[M+H-H2O]+	214.07471	140.4
[M+HCOO]-	276.07565	166.0
[M+CH3COO]-	290.09130	192.6
[M+Na-2H]-	252.05212	152.1
[M]+	231.07690	151.9
[M]-	231.07800	151.9

Literature stripe

literature stripe

Patent stripe

patents stripe