CID 489890

2-[[4-[(2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]methoxy]ethyl acetate

Structural Information

Molecular Formula
C12H15N5O5
SMILES
CC(=O)OCCOCN1C=C(N=N1)CN2C=CC(=O)NC2=O
InChI
InChI=1S/C12H15N5O5/c1-9(18)22-5-4-21-8-17-7-10(14-15-17)6-16-3-2-11(19)13-12(16)20/h2-3,7H,4-6,8H2,1H3,(H,13,19,20)
InChIKey
WEKZZSXUOSRKPS-UHFFFAOYSA-N
Compound name
2-[[4-[(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

309.10733 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.11461 166.6
[M+Na]+ 332.09655 176.0
[M-H]- 308.10005 166.3
[M+NH4]+ 327.14115 175.4
[M+K]+ 348.07049 172.5
[M+H-H2O]+ 292.10459 156.2
[M+HCOO]- 354.10553 184.5
[M+CH3COO]- 368.12118 199.6
[M+Na-2H]- 330.08200 169.3
[M]+ 309.10678 171.6
[M]- 309.10788 171.6
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.