CID 18624

5-allyl-5-(2-hydroxy-3-iodopropyl)barbituric acid

Structural Information

Molecular Formula
C10H13IN2O4
SMILES
C=CCC1(C(=O)NC(=O)NC1=O)CC(CI)O
InChI
InChI=1S/C10H13IN2O4/c1-2-3-10(4-6(14)5-11)7(15)12-9(17)13-8(10)16/h2,6,14H,1,3-5H2,(H2,12,13,15,16,17)
InChIKey
VLBIQAYKOLLFSH-UHFFFAOYSA-N
Compound name
5-(2-hydroxy-3-iodopropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.992 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.99928 161.6
[M+Na]+ 374.98122 161.3
[M-H]- 350.98472 151.7
[M+NH4]+ 370.02582 171.5
[M+K]+ 390.95516 163.3
[M+H-H2O]+ 334.98926 152.6
[M+HCOO]- 396.99020 170.1
[M+CH3COO]- 411.00585 193.6
[M+Na-2H]- 372.96667 150.9
[M]+ 351.99145 154.8
[M]- 351.99255 154.8
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.