CID 3003766

5339-75-3

Structural Information

Molecular Formula
C9H16N2OS
SMILES
CC1=CC(NC(=S)N1CCO)(C)C
InChI
InChI=1S/C9H16N2OS/c1-7-6-9(2,3)10-8(13)11(7)4-5-12/h6,12H,4-5H2,1-3H3,(H,10,13)
InChIKey
IIFHCKOWECVVIM-UHFFFAOYSA-N
Compound name
3-(2-hydroxyethyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

200.09833 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.10561 142.5
[M+Na]+ 223.08755 151.0
[M-H]- 199.09105 141.0
[M+NH4]+ 218.13215 160.9
[M+K]+ 239.06149 146.8
[M+H-H2O]+ 183.09559 137.5
[M+HCOO]- 245.09653 153.7
[M+CH3COO]- 259.11218 180.2
[M+Na-2H]- 221.07300 143.9
[M]+ 200.09778 141.3
[M]- 200.09888 141.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.