CID 78589

5-mercaptomethyluracil

Structural Information

Molecular Formula
C5H6N2O2S
SMILES
C1=C(C(=O)NC(=O)N1)CS
InChI
InChI=1S/C5H6N2O2S/c8-4-3(2-10)1-6-5(9)7-4/h1,10H,2H2,(H2,6,7,8,9)
InChIKey
UJHZBYGCKHWQJT-UHFFFAOYSA-N
Compound name
5-(sulfanylmethyl)-1H-pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

108
Patents

158.015 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.022276 127.2
[M+Na]+ 181.004218 138.0
[M-H]- 157.007724 126.5
[M+NH4]+ 176.048823 145.1
[M+K]+ 196.978158 133.5
[M+H-H2O]+ 141.012260 121.4
[M+HCOO]- 203.013201 142.9
[M+CH3COO]- 217.028851 168.1
[M+Na-2H]- 178.989666 131.5
[M]+ 158.01445142 127.2
[M]- 158.01554858 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.