CID 489901

1-[[1-(2-hydroxyethoxymethyl)triazol-4-yl]methyl]-5-iodo-pyrimidine-2,4-dione

Structural Information

Molecular Formula
C10H12IN5O4
SMILES
C1=C(N=NN1COCCO)CN2C=C(C(=O)NC2=O)I
InChI
InChI=1S/C10H12IN5O4/c11-8-5-15(10(19)12-9(8)18)3-7-4-16(14-13-7)6-20-2-1-17/h4-5,17H,1-3,6H2,(H,12,18,19)
InChIKey
QVYOITOZDSVNCH-UHFFFAOYSA-N
Compound name
1-[[1-(2-hydroxyethoxymethyl)triazol-4-yl]methyl]-5-iodopyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

392.9934 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.00068 165.6
[M+Na]+ 415.98262 169.2
[M-H]- 391.98612 157.7
[M+NH4]+ 411.02722 170.9
[M+K]+ 431.95656 170.4
[M+H-H2O]+ 375.99066 152.7
[M+HCOO]- 437.99160 178.4
[M+CH3COO]- 452.00725 201.5
[M+Na-2H]- 413.96807 157.5
[M]+ 392.99285 165.9
[M]- 392.99395 165.9
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.