CID 101099

6-methylthiomethyluracil

Structural Information

Molecular Formula
C6H8N2O2S
SMILES
CSCC1=CC(=O)NC(=O)N1
InChI
InChI=1S/C6H8N2O2S/c1-11-3-4-2-5(9)8-6(10)7-4/h2H,3H2,1H3,(H2,7,8,9,10)
InChIKey
UFFDUWYBBNRDNJ-UHFFFAOYSA-N
Compound name
6-(methylsulfanylmethyl)-1H-pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

172.03065 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.03793 131.5
[M+Na]+ 195.01987 141.9
[M-H]- 171.02337 130.6
[M+NH4]+ 190.06447 148.8
[M+K]+ 210.99381 137.2
[M+H-H2O]+ 155.02791 125.6
[M+HCOO]- 217.02885 147.0
[M+CH3COO]- 231.04450 171.1
[M+Na-2H]- 193.00532 135.4
[M]+ 172.03010 131.9
[M]- 172.03120 131.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe