CID 5361947

5-(5-iodovanillylidene)-2-thiobarbituric acid

Structural Information

Molecular Formula
C12H9IN2O4S
SMILES
COC1=C(C(=CC(=C1)C=C2C(=O)NC(=S)NC2=O)I)O
InChI
InChI=1S/C12H9IN2O4S/c1-19-8-4-5(3-7(13)9(8)16)2-6-10(17)14-12(20)15-11(6)18/h2-4,16H,1H3,(H2,14,15,17,18,20)
InChIKey
DTPKHLIHZPJSFQ-UHFFFAOYSA-N
Compound name
5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

403.93277 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.94005 171.8
[M+Na]+ 426.92199 173.4
[M-H]- 402.92549 165.3
[M+NH4]+ 421.96659 178.6
[M+K]+ 442.89593 172.5
[M+H-H2O]+ 386.93003 161.3
[M+HCOO]- 448.93097 177.0
[M+CH3COO]- 462.94662 201.7
[M+Na-2H]- 424.90744 158.1
[M]+ 403.93222 166.4
[M]- 403.93332 166.4
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.