CID 5385179

Benzoic acid, p-nitro-,1-methyl-3-oxobutylidene-hydrazide

Structural Information

Molecular Formula
C12H13N3O4
SMILES
C/C(=N\NC(=O)C1=CC=C(C=C1)[N+](=O)[O-])/CC(=O)C
InChI
InChI=1S/C12H13N3O4/c1-8(7-9(2)16)13-14-12(17)10-3-5-11(6-4-10)15(18)19/h3-6H,7H2,1-2H3,(H,14,17)/b13-8+
InChIKey
SHTJLYCRAHBIKA-MDWZMJQESA-N
Compound name
4-nitro-N-[(E)-4-oxopentan-2-ylideneamino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.0906 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.09788 156.8
[M+Na]+ 286.07982 161.2
[M-H]- 262.08332 161.5
[M+NH4]+ 281.12442 172.1
[M+K]+ 302.05376 156.4
[M+H-H2O]+ 246.08786 153.9
[M+HCOO]- 308.08880 183.0
[M+CH3COO]- 322.10445 197.2
[M+Na-2H]- 284.06527 161.3
[M]+ 263.09005 155.8
[M]- 263.09115 155.8
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.