CID 3061003

Barbituric acid, 1,3-bis(2-carboxyethyl)-5-benzylidene-, dipotassium salt

Structural Information

Molecular Formula
C17H16N2O7
SMILES
C1=CC=C(C=C1)C=C2C(=O)N(C(=O)N(C2=O)CCC(=O)O)CCC(=O)O
InChI
InChI=1S/C17H16N2O7/c20-13(21)6-8-18-15(24)12(10-11-4-2-1-3-5-11)16(25)19(17(18)26)9-7-14(22)23/h1-5,10H,6-9H2,(H,20,21)(H,22,23)
InChIKey
XTWLTOOJDKGSRB-UHFFFAOYSA-N
Compound name
3-[5-benzylidene-3-(2-carboxyethyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.09576 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.10304 181.0
[M+Na]+ 383.08498 189.8
[M+NH4]+ 378.12958 182.4
[M+K]+ 399.05892 187.3
[M-H]- 359.08848 178.4
[M+Na-2H]- 381.07043 181.5
[M]+ 360.09521 180.7
[M]- 360.09631 180.7
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.