CID 489894

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

Structural Information

Molecular Formula
C12H14FN5O5
SMILES
CC(=O)OCCOCN1C=C(N=N1)CN2C=C(C(=O)NC2=O)F
InChI
InChI=1S/C12H14FN5O5/c1-8(19)23-3-2-22-7-18-5-9(15-16-18)4-17-6-10(13)11(20)14-12(17)21/h5-6H,2-4,7H2,1H3,(H,14,20,21)
InChIKey
RNABVGSPOUROCM-UHFFFAOYSA-N
Compound name
2-[[4-[(5-fluoro-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

327.0979 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.10518 169.1
[M+Na]+ 350.08712 179.4
[M-H]- 326.09062 167.8
[M+NH4]+ 345.13172 177.4
[M+K]+ 366.06106 175.4
[M+H-H2O]+ 310.09516 158.1
[M+HCOO]- 372.09610 185.9
[M+CH3COO]- 386.11175 203.5
[M+Na-2H]- 348.07257 170.5
[M]+ 327.09735 173.4
[M]- 327.09845 173.4
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.