CID 3061001

Barbituric acid, 1,3-bis(carboxymethyl)-5-benzylidene-, dipotassium salt

Structural Information

Molecular Formula
C15H12N2O7
SMILES
C1=CC=C(C=C1)C=C2C(=O)N(C(=O)N(C2=O)CC(=O)O)CC(=O)O
InChI
InChI=1S/C15H12N2O7/c18-11(19)7-16-13(22)10(6-9-4-2-1-3-5-9)14(23)17(15(16)24)8-12(20)21/h1-6H,7-8H2,(H,18,19)(H,20,21)
InChIKey
ANHBZNICYRBUQI-UHFFFAOYSA-N
Compound name
2-[5-benzylidene-3-(carboxymethyl)-2,4,6-trioxo-1,3-diazinan-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.06445 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.07173 169.3
[M+Na]+ 355.05367 176.3
[M-H]- 331.05717 170.8
[M+NH4]+ 350.09827 178.5
[M+K]+ 371.02761 172.8
[M+H-H2O]+ 315.06171 161.1
[M+HCOO]- 377.06265 183.8
[M+CH3COO]- 391.07830 204.9
[M+Na-2H]- 353.03912 168.0
[M]+ 332.06390 168.4
[M]- 332.06500 168.4
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.