CID 18924956

2-(propylthio)-4,6(1h,5h)-pyrimidinedione

Structural Information

Molecular Formula

C₇H₁₀N₂O₂S

SMILES

CCCSC1=NC(=O)CC(=O)N1

InChI

InChI=1S/C7H10N2O2S/c1-2-3-12-7-8-5(10)4-6(11)9-7/h2-4H2,1H3,(H,8,9,10,11)

InChIKey

YGZSWBAYXOXPKO-UHFFFAOYSA-N

Compound name

2-propylsulfanyl-1H-pyrimidine-4,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 186.0463 Da
Monoisotopic Mass: 0.9
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]+	187.05358	138.0
[M+Na]+	209.03552	146.4
[M-H]-	185.03902	137.7
[M+NH4]+	204.08012	155.3
[M+K]+	225.00946	143.0
[M+H-H2O]+	169.04356	131.6
[M+HCOO]-	231.04450	151.8
[M+CH3COO]-	245.06015	176.5
[M+Na-2H]-	207.02097	140.0
[M]+	186.04575	137.8
[M]-	186.04685	137.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe