CID 135438154

2-quinoxalinecarbonitrile, 3-amino-7-chloro-6-fluoro-, 1,4-dioxide

Structural Information

Molecular Formula
C9H4ClFN4O2
SMILES
C1=C2C(=CC(=C1F)Cl)[N+](=C(C(=[N+]2[O-])N)C#N)[O-]
InChI
InChI=1S/C9H4ClFN4O2/c10-4-1-6-7(2-5(4)11)15(17)9(13)8(3-12)14(6)16/h1-2H,13H2
InChIKey
DQYLFIDNCZFBNO-UHFFFAOYSA-N
Compound name
3-amino-7-chloro-6-fluoro-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

254.00069 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.00797 157.2
[M+Na]+ 276.98991 169.1
[M-H]- 252.99341 154.7
[M+NH4]+ 272.03451 169.1
[M+K]+ 292.96385 154.7
[M+H-H2O]+ 236.99795 152.4
[M+HCOO]- 298.99889 168.2
[M+CH3COO]- 313.01454 191.1
[M+Na-2H]- 274.97536 163.8
[M]+ 254.00014 148.4
[M]- 254.00124 148.4
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.