CID 2363689

112735-05-4

Structural Information

Molecular Formula

C₉H₁₀N₄O₃

SMILES

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

InChI

InChI=1S/C9H10N4O3/c1-12-7(11)6(5(14)3-4-10)8(15)13(2)9(12)16/h3,11H2,1-2H3

InChIKey

PTUIMZOFGDTLCJ-UHFFFAOYSA-N

Compound name

3-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-3-oxopropanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 9
Patents: 222.07529 Da
Monoisotopic Mass: -0.7
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]+	223.08257	146.6
[M+Na]+	245.06451	157.7
[M+NH4]+	240.10911	148.2
[M+K]+	261.03845	151.0
[M-H]-	221.06801	138.8
[M+Na-2H]-	243.04996	147.8
[M]+	222.07474	144.8
[M]-	222.07584	144.8

Literature stripe

literature stripe

Patent stripe

patents stripe