CID 9571303

Nsc641862

Structural Information

Molecular Formula
C13H13N5O4
SMILES
C/C(=N\NC(=O)CC#N)/CC(=O)NC1=CC(=CC=C1)[N+](=O)[O-]
InChI
InChI=1S/C13H13N5O4/c1-9(16-17-12(19)5-6-14)7-13(20)15-10-3-2-4-11(8-10)18(21)22/h2-4,8H,5,7H2,1H3,(H,15,20)(H,17,19)/b16-9+
InChIKey
VZRIKFDJDYBVCH-CXUHLZMHSA-N
Compound name
(3E)-3-[(2-cyanoacetyl)hydrazinylidene]-N-(3-nitrophenyl)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.09674 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.10402 175.6
[M+Na]+ 326.08596 180.0
[M-H]- 302.08946 178.6
[M+NH4]+ 321.13056 186.8
[M+K]+ 342.05990 175.3
[M+H-H2O]+ 286.09400 164.6
[M+HCOO]- 348.09494 197.5
[M+CH3COO]- 362.11059 215.6
[M+Na-2H]- 324.07141 178.3
[M]+ 303.09619 168.3
[M]- 303.09729 168.3
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.