CID 223763

Bis(2-carboxyethyl) isocyanurate

Structural Information

Molecular Formula
C9H11N3O7
SMILES
C(CN1C(=O)NC(=O)N(C1=O)CCC(=O)O)C(=O)O
InChI
InChI=1S/C9H11N3O7/c13-5(14)1-3-11-7(17)10-8(18)12(9(11)19)4-2-6(15)16/h1-4H2,(H,13,14)(H,15,16)(H,10,17,18)
InChIKey
JCUMQTAAEUDUPK-UHFFFAOYSA-N
Compound name
3-[3-(2-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

469
Patents

273.0597 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.06698 152.1
[M+Na]+ 296.04892 161.8
[M-H]- 272.05242 148.8
[M+NH4]+ 291.09352 162.2
[M+K]+ 312.02286 158.8
[M+H-H2O]+ 256.05696 144.7
[M+HCOO]- 318.05790 168.4
[M+CH3COO]- 332.07355 190.6
[M+Na-2H]- 294.03437 154.0
[M]+ 273.05915 154.7
[M]- 273.06025 154.7
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

patents stripe