CID 136013472

Chembl336043

Structural Information

Molecular Formula
C10H5F3N4O2
SMILES
C1=CC2=C(C=C1C(F)(F)F)[N+](=C(C(=[N+]2[O-])N)C#N)[O-]
InChI
InChI=1S/C10H5F3N4O2/c11-10(12,13)5-1-2-6-7(3-5)16(18)8(4-14)9(15)17(6)19/h1-3H,15H2
InChIKey
NARMLRKNKLKLRC-UHFFFAOYSA-N
Compound name
3-amino-1,4-dioxido-7-(trifluoromethyl)quinoxaline-1,4-diium-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

270.03647 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.04375 158.4
[M+Na]+ 293.02569 169.2
[M-H]- 269.02919 154.0
[M+NH4]+ 288.07029 169.0
[M+K]+ 308.99963 155.6
[M+H-H2O]+ 253.03373 151.3
[M+HCOO]- 315.03467 170.2
[M+CH3COO]- 329.05032 193.8
[M+Na-2H]- 291.01114 166.3
[M]+ 270.03592 145.2
[M]- 270.03702 145.2
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.