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]+ 250.129846 157.4
[M+Na]+ 272.111788 169.9
[M-H]- 248.115294 157.8
[M+NH4]+ 267.156393 169.8
[M+K]+ 288.085728 164.7
[M+H-H2O]+ 232.119830 148.2
[M+HCOO]- 294.120771 175.9
[M+CH3COO]- 308.136421 193.2
[M+Na-2H]- 270.097236 159.7
[M]+ 249.12202142 160.2
[M]- 249.12311858 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.