CID 95961

1-methylthymine

Structural Information

Molecular Formula
C6H8N2O2
SMILES
CC1=CN(C(=O)NC1=O)C
InChI
InChI=1S/C6H8N2O2/c1-4-3-8(2)6(10)7-5(4)9/h3H,1-2H3,(H,7,9,10)
InChIKey
GKMIDMKPBOUSBQ-UHFFFAOYSA-N
Compound name
1,5-dimethylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

71
References

1680
Patents

140.05858 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.06586 125.4
[M+Na]+ 163.04780 139.2
[M+NH4]+ 158.09240 132.4
[M+K]+ 179.02174 134.1
[M-H]- 139.05130 125.3
[M+Na-2H]- 161.03325 131.5
[M]+ 140.05803 127.1
[M]- 140.05913 127.1
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