CID 5388307

Nsc634668

Structural Information

Molecular Formula
C28H27N5O6S
SMILES
CCC1=CC=CC=C1NC(=O)/C(=N/NS(=O)(=O)C2=CC=C(C=C2)C)/CC(=O)C3=C(N(C4=CC=CC=C4[N+]3=O)[O-])C
InChI
InChI=1S/C28H27N5O6S/c1-4-20-9-5-6-10-22(20)29-28(35)23(30-31-40(38,39)21-15-13-18(2)14-16-21)17-26(34)27-19(3)32(36)24-11-7-8-12-25(24)33(27)37/h5-16,31H,4,17H2,1-3H3,(H,29,35)/b30-23+
InChIKey
KEUYJKKLYMVQHO-JJKYIXSRSA-N
Compound name
(2E)-N-(2-ethylphenyl)-4-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-4-oxobutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

561.1682 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.17548 230.3
[M+Na]+ 584.15742 232.8
[M-H]- 560.16092 237.4
[M+NH4]+ 579.20202 230.3
[M+K]+ 600.13136 222.6
[M+H-H2O]+ 544.16546 222.4
[M+HCOO]- 606.16640 243.1
[M+CH3COO]- 620.18205 249.7
[M+Na-2H]- 582.14287 235.6
[M]+ 561.16765 231.6
[M]- 561.16875 231.6
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.