CID 5934823

Nsc646797

Structural Information

Molecular Formula
C16H13N9O7S
SMILES
COC(=O)/C(=N\N)/C(C1=NC2=C(C=C(C=C2)[N+](=O)[O-])NC1=O)C(=O)C(=O)NC3=NC(=S)NN3
InChI
InChI=1S/C16H13N9O7S/c1-32-14(29)10(22-17)8(11(26)13(28)20-15-21-16(33)24-23-15)9-12(27)19-7-4-5(25(30)31)2-3-6(7)18-9/h2-4,8H,17H2,1H3,(H,19,27)(H3,20,21,23,24,28,33)/b22-10-
InChIKey
GWMLBUHUEAPILG-YVNNLAQVSA-N
Compound name
methyl (2Z)-2-hydrazinylidene-3-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-4,5-dioxo-5-[(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)amino]pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

475.06586 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.07314 192.0
[M+Na]+ 498.05508 195.3
[M-H]- 474.05858 192.4
[M+NH4]+ 493.09968 192.0
[M+K]+ 514.02902 186.7
[M+H-H2O]+ 458.06312 187.5
[M+HCOO]- 520.06406 203.4
[M+CH3COO]- 534.07971 227.6
[M+Na-2H]- 496.04053 197.8
[M]+ 475.06531 189.3
[M]- 475.06641 189.3
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.