CID 6067765

Pentamethinedibarbituric acid

Structural Information

Molecular Formula
C13H10N4O6
SMILES
C(=C/C=C1C(=O)NC(=O)NC1=O)\C=C\C2C(=O)NC(=O)NC2=O
InChI
InChI=1S/C13H10N4O6/c18-8-6(9(19)15-12(22)14-8)4-2-1-3-5-7-10(20)16-13(23)17-11(7)21/h1-6H,(H2,14,15,18,19,22)(H2,16,17,20,21,23)/b3-1+,4-2+
InChIKey
CTSQFCOACUPEPW-ZPUQHVIOSA-N
Compound name
5-[(2E,4E)-5-(2,4,6-trioxo-1,3-diazinan-5-yl)penta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

318.06003 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.06731 175.0
[M+Na]+ 341.04925 181.7
[M-H]- 317.05275 170.5
[M+NH4]+ 336.09385 180.7
[M+K]+ 357.02319 173.4
[M+H-H2O]+ 301.05729 166.6
[M+HCOO]- 363.05823 182.2
[M+CH3COO]- 377.07388 196.2
[M+Na-2H]- 339.03470 171.6
[M]+ 318.05948 164.5
[M]- 318.06058 164.5
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

patents stripe