CID 489889

2-[[4-[(5-methyl-2,4-dioxo-pyrimidin-1-yl)methyl]triazol-1-yl]methoxy]ethyl acetate

Structural Information

Molecular Formula
C13H17N5O5
SMILES
CC1=CN(C(=O)NC1=O)CC2=CN(N=N2)COCCOC(=O)C
InChI
InChI=1S/C13H17N5O5/c1-9-5-17(13(21)14-12(9)20)6-11-7-18(16-15-11)8-22-3-4-23-10(2)19/h5,7H,3-4,6,8H2,1-2H3,(H,14,20,21)
InChIKey
NKNMYUATMQKGQF-UHFFFAOYSA-N
Compound name
2-[[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]methoxy]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

323.12296 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.13024 171.4
[M+Na]+ 346.11218 181.3
[M-H]- 322.11568 171.3
[M+NH4]+ 341.15678 180.0
[M+K]+ 362.08612 177.6
[M+H-H2O]+ 306.12022 161.2
[M+HCOO]- 368.12116 189.0
[M+CH3COO]- 382.13681 203.8
[M+Na-2H]- 344.09763 172.8
[M]+ 323.12241 177.2
[M]- 323.12351 177.2
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.