CID 484687

1-[1,5-dimethyl-1h-1,2,4-triazol-3-yl)methyl]thymine

Structural Information

Molecular Formula
C10H13N5O2
SMILES
CC1=CN(C(=O)NC1=O)CC2=NN(C(=N2)C)C
InChI
InChI=1S/C10H13N5O2/c1-6-4-15(10(17)12-9(6)16)5-8-11-7(2)14(3)13-8/h4H,5H2,1-3H3,(H,12,16,17)
InChIKey
MUEDXMKFOFHWKV-UHFFFAOYSA-N
Compound name
1-[(1,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

235.10692 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.11420 153.1
[M+Na]+ 258.09614 166.0
[M-H]- 234.09964 153.6
[M+NH4]+ 253.14074 166.0
[M+K]+ 274.07008 161.0
[M+H-H2O]+ 218.10418 144.0
[M+HCOO]- 280.10512 171.9
[M+CH3COO]- 294.12077 190.2
[M+Na-2H]- 256.08159 155.9
[M]+ 235.10637 155.5
[M]- 235.10747 155.5
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

No patent data available for this compound.