CID 452911

125056-88-4

Structural Information

Molecular Formula

C₁₁H₁₄N₂O₄

SMILES

CC#CC1=C(C(=O)NC(=O)N1COCCO)C

InChI

InChI=1S/C11H14N2O4/c1-3-4-9-8(2)10(15)12-11(16)13(9)7-17-6-5-14/h14H,5-7H2,1-2H3,(H,12,15,16)

InChIKey

AWSAOTZCPBDVQT-UHFFFAOYSA-N

Compound name

1-(2-hydroxyethoxymethyl)-5-methyl-6-prop-1-ynylpyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 238.09535 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]+	239.10263	148.0
[M+Na]+	261.08457	159.1
[M-H]-	237.08807	145.4
[M+NH4]+	256.12917	160.4
[M+K]+	277.05851	155.2
[M+H-H2O]+	221.09261	134.9
[M+HCOO]-	283.09355	161.9
[M+CH3COO]-	297.10920	194.4
[M+Na-2H]-	259.07002	150.5
[M]+	238.09480	145.0
[M]-	238.09590	145.0

Literature stripe

literature stripe

Patent stripe

patents stripe