CID 9571667

Nsc641860

Structural Information

Molecular Formula
C17H18N5O4
SMILES
C/C(=N\NC(=O)C[N+]1=CC=CC=C1)/CC(=O)NC2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C17H17N5O4/c1-13(19-20-17(24)12-21-8-3-2-4-9-21)10-16(23)18-14-6-5-7-15(11-14)22(25)26/h2-9,11H,10,12H2,1H3,(H-,18,20,23,24)/p+1/b19-13+
InChIKey
OYPRUSZGALXPIW-CPNJWEJPSA-O
Compound name
(3E)-N-(3-nitrophenyl)-3-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.13586 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.14314 180.5
[M+Na]+ 379.12508 181.9
[M-H]- 355.12858 186.5
[M+NH4]+ 374.16968 189.1
[M+K]+ 395.09902 170.0
[M+H-H2O]+ 339.13312 177.1
[M+HCOO]- 401.13406 205.0
[M+CH3COO]- 415.14971 207.9
[M+Na-2H]- 377.11053 188.7
[M]+ 356.13531 176.7
[M]- 356.13641 176.7
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.