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]+ 393.07894 189.4
[M+Na]+ 415.06088 190.4
[M-H]- 391.06438 199.6
[M+NH4]+ 410.10548 197.8
[M+K]+ 431.03482 183.6
[M+H-H2O]+ 375.06892 188.2
[M+HCOO]- 437.06986 220.3
[M+CH3COO]- 451.08551 215.8
[M+Na-2H]- 413.04633 198.9
[M]+ 392.07111 190.3
[M]- 392.07221 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.