CID 387163

Nsc680677

Structural Information

Molecular Formula

C₁₁H₁₄N₄O₄

SMILES

CC1=C(N=C(NC1=O)N2C(=O)C(=C(N2)C)CCO)O

InChI

InChI=1S/C11H14N4O4/c1-5-8(17)12-11(13-9(5)18)15-10(19)7(3-4-16)6(2)14-15/h14,16H,3-4H2,1-2H3,(H2,12,13,17,18)

InChIKey

GDHUYCXJCDSRLV-UHFFFAOYSA-N

Compound name

4-hydroxy-2-[4-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]-5-methyl-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 266.1015 Da
Monoisotopic Mass: -0.6
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]+	267.108776	160.3
[M+Na]+	289.090718	171.9
[M-H]-	265.094224	158.5
[M+NH4]+	284.135323	171.4
[M+K]+	305.064658	165.8
[M+H-H2O]+	249.098760	152.6
[M+HCOO]-	311.099701	176.1
[M+CH3COO]-	325.115351	189.1
[M+Na-2H]-	287.076166	160.8
[M]+	266.10095142	160.4
[M]-	266.10204858	160.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.