CID 1135

Thymine

Structural Information

Molecular Formula
C5H6N2O2
SMILES
CC1=CNC(=O)NC1=O
InChI
InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
InChIKey
RWQNBRDOKXIBIV-UHFFFAOYSA-N
Compound name
5-methyl-1H-pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

10180
References

23823
Patents

126.04293 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.05021 120.5
[M+Na]+ 149.03215 131.3
[M-H]- 125.03565 119.7
[M+NH4]+ 144.07675 139.1
[M+K]+ 165.00609 128.0
[M+H-H2O]+ 109.04019 114.7
[M+HCOO]- 171.04113 141.6
[M+CH3COO]- 185.05678 164.1
[M+Na-2H]- 147.01760 128.4
[M]+ 126.04238 118.5
[M]- 126.04348 118.5
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.