CID 5900391

Nsc648655

Structural Information

Molecular Formula
C26H21ClN6O6
SMILES
COC1=CC=CC=C1NC(=O)/C(=N\NC(=O)C2=CC=NC=C2)/C(C3=NC4=C(C=C(C=C4)Cl)NC3=O)C(=O)OC
InChI
InChI=1S/C26H21ClN6O6/c1-38-19-6-4-3-5-17(19)30-25(36)22(32-33-23(34)14-9-11-28-12-10-14)20(26(37)39-2)21-24(35)31-18-13-15(27)7-8-16(18)29-21/h3-13,20H,1-2H3,(H,30,36)(H,31,35)(H,33,34)/b32-22-
InChIKey
ZDYDZLAMGKYVRL-JDCMOKTRSA-N
Compound name
methyl (3Z)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-4-(2-methoxyanilino)-4-oxo-3-(pyridine-4-carbonylhydrazinylidene)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

548.1211 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.12838 219.7
[M+Na]+ 571.11032 223.4
[M-H]- 547.11382 226.3
[M+NH4]+ 566.15492 219.9
[M+K]+ 587.08426 219.6
[M+H-H2O]+ 531.11836 207.5
[M+HCOO]- 593.11930 232.4
[M+CH3COO]- 607.13495 254.6
[M+Na-2H]- 569.09577 222.6
[M]+ 548.12055 224.2
[M]- 548.12165 224.2
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.