CID 1269845

2-thiouracil

Structural Information

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

2D Structure

compound 2d structure
9
Annotation Hits

2501
References

56955
Patents

128.00444 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.011716 119.7
[M+Na]+ 150.993658 130.3
[M-H]- 126.997164 118.8
[M+NH4]+ 146.038263 138.6
[M+K]+ 166.967598 125.6
[M+H-H2O]+ 111.001700 114.1
[M+HCOO]- 173.002641 135.6
[M+CH3COO]- 187.018291 161.8
[M+Na-2H]- 148.979106 125.2
[M]+ 128.00389142 117.6
[M]- 128.00498858 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