CID 2734394

4-thiouracil

Structural Information

Molecular Formula
C4H4N2OS
SMILES
C1=CNC(=O)NC1=S
InChI
InChI=1S/C4H4N2OS/c7-4-5-2-1-3(8)6-4/h1-2H,(H2,5,6,7,8)
InChIKey
OVONXEQGWXGFJD-UHFFFAOYSA-N
Compound name
4-sulfanylidene-1H-pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

59
References

59950
Patents

128.00444 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.01172 119.7
[M+Na]+ 150.99366 130.3
[M-H]- 126.99716 118.8
[M+NH4]+ 146.03826 138.6
[M+K]+ 166.96760 125.6
[M+H-H2O]+ 111.00170 114.1
[M+HCOO]- 173.00264 135.6
[M+CH3COO]- 187.01829 161.8
[M+Na-2H]- 148.97911 125.2
[M]+ 128.00389 117.6
[M]- 128.00499 117.6
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