CID 73121

2904-41-8

Structural Information

Molecular Formula
C12H15N3O9
SMILES
C(CN1C(=O)N(C(=O)N(C1=O)CCC(=O)O)CCC(=O)O)C(=O)O
InChI
InChI=1S/C12H15N3O9/c16-7(17)1-4-13-10(22)14(5-2-8(18)19)12(24)15(11(13)23)6-3-9(20)21/h1-6H2,(H,16,17)(H,18,19)(H,20,21)
InChIKey
HENCHDCLZDQGIQ-UHFFFAOYSA-N
Compound name
3-[3,5-bis(2-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

1389
Patents

345.08084 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.08812 166.1
[M+Na]+ 368.07006 174.7
[M-H]- 344.07356 162.8
[M+NH4]+ 363.11466 173.2
[M+K]+ 384.04400 172.8
[M+H-H2O]+ 328.07810 158.3
[M+HCOO]- 390.07904 181.0
[M+CH3COO]- 404.09469 206.0
[M+Na-2H]- 366.05551 165.3
[M]+ 345.08029 171.8
[M]- 345.08139 171.8
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