CID 5388309

Nsc634670

Structural Information

Molecular Formula
C26H20ClN5O5
SMILES
CC1=C([N+](=O)C2=CC=CC=C2N1[O-])C(=O)C/C(=N\NC(=O)C3=CC=CC=C3)/C(=O)NC4=CC=C(C=C4)Cl
InChI
InChI=1S/C26H20ClN5O5/c1-16-24(32(37)22-10-6-5-9-21(22)31(16)36)23(33)15-20(26(35)28-19-13-11-18(27)12-14-19)29-30-25(34)17-7-3-2-4-8-17/h2-14H,15H2,1H3,(H,28,35)(H,30,34)/b29-20+
InChIKey
NBAIAFKNZRMVIZ-ZTKZIYFRSA-N
Compound name
N-[(E)-[1-(4-chloroanilino)-4-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-1,4-dioxobutan-2-ylidene]amino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

517.1153 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.12258 218.7
[M+Na]+ 540.10452 222.1
[M-H]- 516.10802 225.9
[M+NH4]+ 535.14912 221.0
[M+K]+ 556.07846 211.9
[M+H-H2O]+ 500.11256 211.1
[M+HCOO]- 562.11350 233.3
[M+CH3COO]- 576.12915 241.0
[M+Na-2H]- 538.08997 222.8
[M]+ 517.11475 219.6
[M]- 517.11585 219.6
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.