CID 484688

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

Structural Information

Molecular Formula
C11H15N5O2
SMILES
CCN1C(=NC(=N1)CN2C=C(C(=O)NC2=O)C)C
InChI
InChI=1S/C11H15N5O2/c1-4-16-8(3)12-9(14-16)6-15-5-7(2)10(17)13-11(15)18/h5H,4,6H2,1-3H3,(H,13,17,18)
InChIKey
PBJYTMKNQLTICK-UHFFFAOYSA-N
Compound name
1-[(1-ethyl-5-methyl-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

249.12257 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.12985 157.4
[M+Na]+ 272.11179 169.9
[M-H]- 248.11529 157.8
[M+NH4]+ 267.15639 169.8
[M+K]+ 288.08573 164.7
[M+H-H2O]+ 232.11983 148.2
[M+HCOO]- 294.12077 175.9
[M+CH3COO]- 308.13642 193.2
[M+Na-2H]- 270.09724 159.7
[M]+ 249.12202 160.2
[M]- 249.12312 160.2
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.