CID 135499161

Nsc641604

Structural Information

Molecular Formula
C23H17N7O8S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N/N=C(/C2=NC3=C(C=C(C=C3)[N+](=O)[O-])NC2=O)\C(=O)NC4=CC(=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C23H17N7O8S/c1-13-5-8-17(9-6-13)39(37,38)28-27-21(23(32)24-14-3-2-4-15(11-14)29(33)34)20-22(31)26-19-12-16(30(35)36)7-10-18(19)25-20/h2-12,28H,1H3,(H,24,32)(H,26,31)/b27-21-
InChIKey
LHGNMEIQHNGABT-MEFGMAGPSA-N
Compound name
(2Z)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-N-(3-nitrophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

551.08594 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.09322 211.9
[M+Na]+ 574.07516 210.9
[M-H]- 550.07866 218.7
[M+NH4]+ 569.11976 210.0
[M+K]+ 590.04910 198.5
[M+H-H2O]+ 534.08320 208.1
[M+HCOO]- 596.08414 227.1
[M+CH3COO]- 610.09979 239.0
[M+Na-2H]- 572.06061 225.4
[M]+ 551.08539 207.7
[M]- 551.08649 207.7
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.