CID 135499170

Nsc641813

Structural Information

Molecular Formula
C23H18N6O8S
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(C4=CC=C(C=C4)[N+](=O)[O-])O
InChI
InChI=1S/C23H18N6O8S/c1-13-2-9-17(10-3-13)38(36,37)27-26-20(22(30)14-4-6-15(7-5-14)28(32)33)21-23(31)25-19-12-16(29(34)35)8-11-18(19)24-21/h2-12,22,27,30H,1H3,(H,25,31)/b26-20+
InChIKey
CTUJTVKFFGNKOR-LHLOQNFPSA-N
Compound name
N-[(E)-[2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-(4-nitrophenyl)ethylidene]amino]-4-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

538.0907 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.09798 210.3
[M+Na]+ 561.07992 209.6
[M-H]- 537.08342 216.1
[M+NH4]+ 556.12452 208.7
[M+K]+ 577.05386 196.9
[M+H-H2O]+ 521.08796 207.0
[M+HCOO]- 583.08890 223.2
[M+CH3COO]- 597.10455 233.5
[M+Na-2H]- 559.06537 222.4
[M]+ 538.09015 206.0
[M]- 538.09125 206.0
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.