CID 9653956

Brn 0374335

Structural Information

Molecular Formula
C14H12N6O8
SMILES
C1=C(OC(=C1)[N+](=O)[O-])/C=N/NC(=O)CCC(=O)N/N=C/C2=CC=C(O2)[N+](=O)[O-]
InChI
InChI=1S/C14H12N6O8/c21-11(17-15-7-9-1-5-13(27-9)19(23)24)3-4-12(22)18-16-8-10-2-6-14(28-10)20(25)26/h1-2,5-8H,3-4H2,(H,17,21)(H,18,22)/b15-7+,16-8+
InChIKey
KRCNTWLEHFMAFQ-BGPOSVGRSA-N
Compound name
N,N'-bis[(E)-(5-nitrofuran-2-yl)methylideneamino]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.07166 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.078936 189.4
[M+Na]+ 415.060878 190.4
[M-H]- 391.064384 199.6
[M+NH4]+ 410.105483 197.8
[M+K]+ 431.034818 183.6
[M+H-H2O]+ 375.068920 188.2
[M+HCOO]- 437.069861 220.3
[M+CH3COO]- 451.085511 215.8
[M+Na-2H]- 413.046326 198.9
[M]+ 392.07111142 190.3
[M]- 392.07220858 190.3
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.