CID 489893

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

Structural Information

Molecular Formula
C12H14IN5O5
SMILES
CC(=O)OCCOCN1C=C(N=N1)CN2C=C(C(=O)NC2=O)I
InChI
InChI=1S/C12H14IN5O5/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
NLRNZOMMAFEMLN-UHFFFAOYSA-N
Compound name
2-[[4-[(5-iodo-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

435.00397 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.01125 174.6
[M+Na]+ 457.99319 177.5
[M-H]- 433.99669 167.8
[M+NH4]+ 453.03779 178.6
[M+K]+ 473.96713 179.6
[M+H-H2O]+ 418.00123 161.2
[M+HCOO]- 480.00217 187.6
[M+CH3COO]- 494.01782 210.7
[M+Na-2H]- 455.97864 165.2
[M]+ 435.00342 177.2
[M]- 435.00452 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

literature stripe

Patent stripe

No patent data available for this compound.