CID 3002042

5-ethyl-2-thiouracil

Structural Information

Molecular Formula
C6H8N2OS
SMILES
CCC1=CNC(=S)NC1=O
InChI
InChI=1S/C6H8N2OS/c1-2-4-3-7-6(10)8-5(4)9/h3H,2H2,1H3,(H2,7,8,9,10)
InChIKey
JYBWJPAOAQCXAX-UHFFFAOYSA-N
Compound name
5-ethyl-2-sulfanylidene-1H-pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

238
Patents

156.03574 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.043016 128.2
[M+Na]+ 179.024958 138.8
[M-H]- 155.028464 127.4
[M+NH4]+ 174.069563 146.3
[M+K]+ 194.998898 133.6
[M+H-H2O]+ 139.033000 122.5
[M+HCOO]- 201.033941 143.4
[M+CH3COO]- 215.049591 169.0
[M+Na-2H]- 177.010406 132.0
[M]+ 156.03519142 127.2
[M]- 156.03628858 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