CID 3796206

730997-77-0

Structural Information

Molecular Formula

C₉H₁₂ClN₃O₃

SMILES

CC(C(=O)C1=C(N(C(=O)N(C1=O)C)C)N)Cl

InChI

InChI=1S/C9H12ClN3O3/c1-4(10)6(14)5-7(11)12(2)9(16)13(3)8(5)15/h4H,11H2,1-3H3

InChIKey

BFRSUNXCACCUHG-UHFFFAOYSA-N

Compound name

6-amino-5-(2-chloropropanoyl)-1,3-dimethylpyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 0
Patents: 245.05672 Da
Monoisotopic Mass: 0.4
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]+	246.06400	147.4
[M+Na]+	268.04594	159.4
[M-H]-	244.04944	149.4
[M+NH4]+	263.09054	163.4
[M+K]+	284.01988	155.8
[M+H-H2O]+	228.05398	141.6
[M+HCOO]-	290.05492	164.4
[M+CH3COO]-	304.07057	196.5
[M+Na-2H]-	266.03139	148.6
[M]+	245.05617	151.4
[M]-	245.05727	151.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.