CID 135516676

Chembl51091

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

3
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]+ 267.02794 163.8
[M+Na]+ 289.00988 175.1
[M-H]- 265.01338 162.5
[M+NH4]+ 284.05448 175.4
[M+K]+ 304.98382 161.4
[M+H-H2O]+ 249.01792 159.5
[M+HCOO]- 311.01886 175.5
[M+CH3COO]- 325.03451 193.2
[M+Na-2H]- 286.99533 170.6
[M]+ 266.02011 157.3
[M]- 266.02121 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.