CID 5388315

Nsc634675

Structural Information

Molecular Formula
C27H25N5O6S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N/N=C(\CC(=O)C2=C(N(C3=CC=CC=C3[N+]2=O)[O-])C)/C(=O)NC4=CC=CC=C4C
InChI
InChI=1S/C27H25N5O6S/c1-17-12-14-20(15-13-17)39(37,38)30-29-22(27(34)28-21-9-5-4-8-18(21)2)16-25(33)26-19(3)31(35)23-10-6-7-11-24(23)32(26)36/h4-15,30H,16H2,1-3H3,(H,28,34)/b29-22+
InChIKey
JVDDEAXRLACPPK-QUPMIFSKSA-N
Compound name
(2E)-4-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-N-(2-methylphenyl)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-4-oxobutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

547.1525 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.15978 226.1
[M+Na]+ 570.14172 229.1
[M-H]- 546.14522 233.5
[M+NH4]+ 565.18632 226.8
[M+K]+ 586.11566 219.0
[M+H-H2O]+ 530.14976 218.5
[M+HCOO]- 592.15070 239.3
[M+CH3COO]- 606.16635 246.8
[M+Na-2H]- 568.12717 231.9
[M]+ 547.15195 227.2
[M]- 547.15305 227.2
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.