CID 25337

Brn 1717015

Structural Information

Molecular Formula
C8H14N4O8
SMILES
C(CN(CCN(CCC(=O)O)[N+](=O)[O-])[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C8H14N4O8/c13-7(14)1-3-9(11(17)18)5-6-10(12(19)20)4-2-8(15)16/h1-6H2,(H,13,14)(H,15,16)
InChIKey
GOFILDPHMQJATQ-UHFFFAOYSA-N
Compound name
3-[2-[2-carboxyethyl(nitro)amino]ethyl-nitroamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

294.08118 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.08846 191.5
[M+Na]+ 317.07040 201.3
[M-H]- 293.07390 199.8
[M+NH4]+ 312.11500 200.6
[M+K]+ 333.04434 194.6
[M+H-H2O]+ 277.07844 178.3
[M+HCOO]- 339.07938 196.3
[M+CH3COO]- 353.09503 194.5
[M+Na-2H]- 315.05585 186.7
[M]+ 294.08063 181.4
[M]- 294.08173 181.4
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