CID 6078915

Nsc642043

Structural Information

Molecular Formula
C22H20N8O6S
SMILES
COC(=O)/C(=N\NC(=S)NN)/C(C1=NC2=CC=CC=C2NC1=O)C(=O)C(=O)NC3=CC=CC=C3C(=O)N
InChI
InChI=1S/C22H20N8O6S/c1-36-21(35)16(29-30-22(37)28-24)14(15-19(33)27-13-9-5-4-8-12(13)25-15)17(31)20(34)26-11-7-3-2-6-10(11)18(23)32/h2-9,14H,24H2,1H3,(H2,23,32)(H,26,34)(H,27,33)(H2,28,30,37)/b29-16-
InChIKey
RNSGQCPEQHJPSA-MWLSYYOVSA-N
Compound name
methyl (2Z)-2-(aminocarbamothioylhydrazinylidene)-5-(2-carbamoylanilino)-4,5-dioxo-3-(3-oxo-4H-quinoxalin-2-yl)pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.1227 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.12998 212.6
[M+Na]+ 547.11192 212.4
[M-H]- 523.11542 215.7
[M+NH4]+ 542.15652 213.3
[M+K]+ 563.08586 210.8
[M+H-H2O]+ 507.11996 202.4
[M+HCOO]- 569.12090 226.2
[M+CH3COO]- 583.13655 259.1
[M+Na-2H]- 545.09737 214.0
[M]+ 524.12215 210.7
[M]- 524.12325 210.7
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.