CID 59429

102516-67-6

Structural Information

Molecular Formula
C10H17N6O7
SMILES
C(CC(=O)C[N+]#N)CN(CCN(CCC(=O)O)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C10H16N6O7/c11-12-8-9(17)2-1-4-13(15(20)21)6-7-14(16(22)23)5-3-10(18)19/h1-8H2/p+1
InChIKey
NXRWOGRWYCNSKK-UHFFFAOYSA-O
Compound name
5-[2-[2-carboxyethyl(nitro)amino]ethyl-nitroamino]-2-oxopentane-1-diazonium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.11588 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.123156 240.7
[M+Na]+ 356.105098 251.9
[M-H]- 332.108604 251.6
[M+NH4]+ 351.149703 251.3
[M+K]+ 372.079038 243.7
[M+H-H2O]+ 316.113140 226.1
[M+HCOO]- 378.114081 247.6
[M+CH3COO]- 392.129731 212.7
[M+Na-2H]- 354.090546 235.8
[M]+ 333.11533142 229.3
[M]- 333.11642858 229.3
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.