CID 3012523

Chembl178070

Structural Information

Molecular Formula
C17H12F2N2O4
SMILES
COC(=O)C1=C(N(C2=CC(=C(C=C2[N+]1=O)F)F)[O-])CC3=CC=CC=C3
InChI
InChI=1S/C17H12F2N2O4/c1-25-17(22)16-15(7-10-5-3-2-4-6-10)20(23)13-8-11(18)12(19)9-14(13)21(16)24/h2-6,8-9H,7H2,1H3
InChIKey
ULDLBTIOJPOLTE-UHFFFAOYSA-N
Compound name
methyl 3-benzyl-6,7-difluoro-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

346.0765 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.08378 176.9
[M+Na]+ 369.06572 187.4
[M-H]- 345.06922 179.0
[M+NH4]+ 364.11032 187.5
[M+K]+ 385.03966 177.1
[M+H-H2O]+ 329.07376 170.1
[M+HCOO]- 391.07470 193.8
[M+CH3COO]- 405.09035 203.3
[M+Na-2H]- 367.05117 181.6
[M]+ 346.07595 176.3
[M]- 346.07705 176.3
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.