CID 6069732

Nsc649584

Structural Information

Molecular Formula
C24H17Cl3N7O5
SMILES
C1=CC=[N+](C=C1)CC(=O)N/N=C(\CC2=NC3=C(C=C(C=C3)[N+](=O)[O-])NC2=O)/C(=O)NC4=CC(=C(C=C4Cl)Cl)Cl
InChI
InChI=1S/C24H16Cl3N7O5/c25-14-9-16(27)18(10-15(14)26)29-24(37)21(31-32-22(35)12-33-6-2-1-3-7-33)11-20-23(36)30-19-8-13(34(38)39)4-5-17(19)28-20/h1-10H,11-12H2,(H2-,29,30,32,35,36,37)/p+1
InChIKey
PLNRRMODMQCINE-UHFFFAOYSA-O
Compound name
(2E)-3-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]-N-(2,4,5-trichlorophenyl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

588.03564 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.04292 225.0
[M+Na]+ 611.02486 227.2
[M-H]- 587.02836 228.8
[M+NH4]+ 606.06946 223.5
[M+K]+ 626.99880 213.0
[M+H-H2O]+ 571.03290 220.9
[M+HCOO]- 633.03384 229.0
[M+CH3COO]- 647.04949 243.2
[M+Na-2H]- 609.01031 231.3
[M]+ 588.03509 226.4
[M]- 588.03619 226.4
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.