CID 11106762

1,4-piperazinediacetic acid, 2-oxo-

Structural Information

Molecular Formula
C8H12N2O5
SMILES
C1CN(C(=O)CN1CC(=O)O)CC(=O)O
InChI
InChI=1S/C8H12N2O5/c11-6-3-9(4-7(12)13)1-2-10(6)5-8(14)15/h1-5H2,(H,12,13)(H,14,15)
InChIKey
FCXSSZUUTJINKK-UHFFFAOYSA-N
Compound name
2-[4-(carboxymethyl)-3-oxopiperazin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

78
Patents

216.07462 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.08190 144.7
[M+Na]+ 239.06384 150.4
[M-H]- 215.06734 142.4
[M+NH4]+ 234.10844 158.7
[M+K]+ 255.03778 149.3
[M+H-H2O]+ 199.07188 137.9
[M+HCOO]- 261.07282 159.2
[M+CH3COO]- 275.08847 181.9
[M+Na-2H]- 237.04929 145.9
[M]+ 216.07407 141.9
[M]- 216.07517 141.9
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