CID 135499166

Nsc641613

Structural Information

Molecular Formula
C17H14N8O6
SMILES
C1=CC(=CC=C1C(/C(=N/N=C(N)N)/C2=NC3=C(C=C(C=C3)[N+](=O)[O-])NC2=O)O)[N+](=O)[O-]
InChI
InChI=1S/C17H14N8O6/c18-17(19)23-22-13(15(26)8-1-3-9(4-2-8)24(28)29)14-16(27)21-12-7-10(25(30)31)5-6-11(12)20-14/h1-7,15,26H,(H,21,27)(H4,18,19,23)/b22-13+
InChIKey
BNYLDSTYMGXKHZ-LPYMAVHISA-N
Compound name
2-[(E)-[2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-(4-nitrophenyl)ethylidene]amino]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.10364 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.11092 181.4
[M+Na]+ 449.09286 182.2
[M-H]- 425.09636 185.5
[M+NH4]+ 444.13746 184.6
[M+K]+ 465.06680 171.4
[M+H-H2O]+ 409.10090 179.2
[M+HCOO]- 471.10184 203.1
[M+CH3COO]- 485.11749 222.7
[M+Na-2H]- 447.07831 191.3
[M]+ 426.10309 173.5
[M]- 426.10419 173.5
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.