CID 135412736

65884-46-0

Structural Information

Molecular Formula
C12H9N5O3
SMILES
C1=CC=C2C(=C1)[N+](=CC(=[N+]2[O-])/C=N/NC(=O)CC#N)[O-]
InChI
InChI=1S/C12H9N5O3/c13-6-5-12(18)15-14-7-9-8-16(19)10-3-1-2-4-11(10)17(9)20/h1-4,7-8H,5H2,(H,15,18)/b14-7+
InChIKey
MBCZYLSVSCJJJQ-VGOFMYFVSA-N
Compound name
2-cyano-N-[(E)-(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

60
References

89
Patents

271.07053 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.07781 167.2
[M+Na]+ 294.05975 175.0
[M-H]- 270.06325 166.6
[M+NH4]+ 289.10435 177.4
[M+K]+ 310.03369 162.1
[M+H-H2O]+ 254.06779 160.4
[M+HCOO]- 316.06873 184.4
[M+CH3COO]- 330.08438 196.8
[M+Na-2H]- 292.04520 175.9
[M]+ 271.06998 158.1
[M]- 271.07108 158.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe