CID 9578567

Brn 0905045

Structural Information

Molecular Formula
C17H18N6O6
SMILES
C1CN(CCN1CC(=O)N/N=C/C2=CC=C(O2)[N+](=O)[O-])C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C17H18N6O6/c24-16(19-18-11-15-5-6-17(29-15)23(27)28)12-20-7-9-21(10-8-20)13-1-3-14(4-2-13)22(25)26/h1-6,11H,7-10,12H2,(H,19,24)/b18-11+
InChIKey
LDSUPZYHUMYFHP-WOJGMQOQSA-N
Compound name
N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.12878 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.13606 189.8
[M+Na]+ 425.11800 189.6
[M-H]- 401.12150 197.8
[M+NH4]+ 420.16260 194.8
[M+K]+ 441.09194 179.8
[M+H-H2O]+ 385.12604 187.0
[M+HCOO]- 447.12698 211.2
[M+CH3COO]- 461.14263 214.3
[M+Na-2H]- 423.10345 197.2
[M]+ 402.12823 183.8
[M]- 402.12933 183.8
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.