CID 2730572

53939-83-6

Structural Information

Molecular Formula
C6H8N2OS
SMILES
CCC1=CC(=O)NC(=S)N1
InChI
InChI=1S/C6H8N2OS/c1-2-4-3-5(9)8-6(10)7-4/h3H,2H2,1H3,(H2,7,8,9,10)
InChIKey
GEDSLQYKIOAKQA-UHFFFAOYSA-N
Compound name
6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

59
Patents

156.03574 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.04302 128.2
[M+Na]+ 179.02496 138.8
[M-H]- 155.02846 127.4
[M+NH4]+ 174.06956 146.3
[M+K]+ 194.99890 133.6
[M+H-H2O]+ 139.03300 122.5
[M+HCOO]- 201.03394 143.4
[M+CH3COO]- 215.04959 169.0
[M+Na-2H]- 177.01041 132.0
[M]+ 156.03519 127.2
[M]- 156.03629 127.2
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

patents stripe