CID 1511006

21585-16-0

Structural Information

Molecular Formula

C₇H₁₀N₂O₂S

SMILES

CC1=C(C(=O)NC(=S)N1)CCO

InChI

InChI=1S/C7H10N2O2S/c1-4-5(2-3-10)6(11)9-7(12)8-4/h10H,2-3H2,1H3,(H2,8,9,11,12)

InChIKey

ADOJVBUVXRZBHE-UHFFFAOYSA-N

Compound name

5-(2-hydroxyethyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 79
Patents: 186.0463 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]+	187.053576	136.4
[M+Na]+	209.035518	146.8
[M-H]-	185.039024	134.3
[M+NH4]+	204.080123	152.7
[M+K]+	225.009458	140.8
[M+H-H2O]+	169.043560	130.8
[M+HCOO]-	231.044501	149.9
[M+CH3COO]-	245.060151	172.9
[M+Na-2H]-	207.020966	138.6
[M]+	186.04575142	135.7
[M]-	186.04684858	135.7

Literature stripe

literature stripe

Patent stripe

patents stripe