CID 452078

Heit

Structural Information

Molecular Formula
C8H11IN2O4
SMILES
CC1=C(N(C(=O)NC1=O)COCCO)I
InChI
InChI=1S/C8H11IN2O4/c1-5-6(9)11(4-15-3-2-12)8(14)10-7(5)13/h12H,2-4H2,1H3,(H,10,13,14)
InChIKey
HFOKXLMPRKUYIZ-UHFFFAOYSA-N
Compound name
1-(2-hydroxyethoxymethyl)-6-iodo-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

68
Patents

325.97635 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.98363 153.3
[M+Na]+ 348.96557 156.6
[M-H]- 324.96907 145.8
[M+NH4]+ 344.01017 163.7
[M+K]+ 364.93951 159.4
[M+H-H2O]+ 308.97361 143.0
[M+HCOO]- 370.97455 168.4
[M+CH3COO]- 384.99020 191.4
[M+Na-2H]- 346.95102 145.6
[M]+ 325.97580 153.3
[M]- 325.97690 153.3
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

patents stripe