CID 136136560

Chembl344470

Structural Information

Molecular Formula
C10H7ClN4O3
SMILES
COC1=C(C=C2C(=C1)[N+](=C(C(=[N+]2[O-])N)C#N)[O-])Cl
InChI
InChI=1S/C10H7ClN4O3/c1-18-9-3-7-6(2-5(9)11)15(17)10(13)8(4-12)14(7)16/h2-3H,13H2,1H3
InChIKey
HMHFOQNDDHOQAW-UHFFFAOYSA-N
Compound name
3-amino-6-chloro-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

266.02066 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.027936 163.8
[M+Na]+ 289.009878 175.1
[M-H]- 265.013384 162.5
[M+NH4]+ 284.054483 175.4
[M+K]+ 304.983818 161.4
[M+H-H2O]+ 249.017920 159.5
[M+HCOO]- 311.018861 175.5
[M+CH3COO]- 325.034511 193.2
[M+Na-2H]- 286.995326 170.6
[M]+ 266.02011142 157.3
[M]- 266.02120858 157.3
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

No patent data available for this compound.