CID 9578609

1,4-piperazinediacetic acid, bis((5-nitrofurfurylidene)hydrazide)

Structural Information

Molecular Formula
C18H20N8O8
SMILES
C1N(CCN(C1)CC(=O)N/N=C/C2=CC=C(O2)[N+](=O)[O-])CC(=O)N/N=C/C3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C18H20N8O8/c27-15(21-19-9-13-1-3-17(33-13)25(29)30)11-23-5-7-24(8-6-23)12-16(28)22-20-10-14-2-4-18(34-14)26(31)32/h1-4,9-10H,5-8,11-12H2,(H,21,27)(H,22,28)/b19-9+,20-10+
InChIKey
ZILBBJZXBSMUDY-LQGKIZFRSA-N
Compound name
N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-[4-[2-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-2-oxoethyl]piperazin-1-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.1404 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.14768 205.1
[M+Na]+ 499.12962 202.8
[M-H]- 475.13312 215.5
[M+NH4]+ 494.17422 207.3
[M+K]+ 515.10356 195.5
[M+H-H2O]+ 459.13766 202.0
[M+HCOO]- 521.13860 229.7
[M+CH3COO]- 535.15425 231.2
[M+Na-2H]- 497.11507 213.7
[M]+ 476.13985 202.2
[M]- 476.14095 202.2
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.