CID 9578829

Nsc630356

Structural Information

Molecular Formula
C21H24N5O5
SMILES
CC/C(=N/NC(=O)C[N+]1=CC=CC=C1)/CC(=O)CCC(=O)NC2=CC=CC=C2[N+](=O)[O-]
InChI
InChI=1S/C21H23N5O5/c1-2-16(23-24-21(29)15-25-12-6-3-7-13-25)14-17(27)10-11-20(28)22-18-8-4-5-9-19(18)26(30)31/h3-9,12-13H,2,10-11,14-15H2,1H3,(H-,22,24,28,29)/p+1/b23-16-
InChIKey
QGPBLDRQDBTNPM-KQWNVCNZSA-O
Compound name
(6Z)-N-(2-nitrophenyl)-4-oxo-6-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]octanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.17773 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.18501 200.3
[M+Na]+ 449.16695 199.7
[M-H]- 425.17045 205.6
[M+NH4]+ 444.21155 205.7
[M+K]+ 465.14089 187.7
[M+H-H2O]+ 409.17499 196.1
[M+HCOO]- 471.17593 222.8
[M+CH3COO]- 485.19158 221.2
[M+Na-2H]- 447.15240 205.8
[M]+ 426.17718 197.7
[M]- 426.17828 197.7
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.