CID 516710

2-(cyclohexa-2,4-dienesulfinyl)-6,7-difluoro-3-methyl-quinoxaline 1,4-dioxide

Structural Information

Molecular Formula
C15H12F2N2O3S
SMILES
CC1=C([N+](=O)C2=CC(=C(C=C2N1[O-])F)F)S(=O)C3CC=CC=C3
InChI
InChI=1S/C15H12F2N2O3S/c1-9-15(23(22)10-5-3-2-4-6-10)19(21)14-8-12(17)11(16)7-13(14)18(9)20/h2-5,7-8,10H,6H2,1H3
InChIKey
NNNOSOGEOGAHLM-UHFFFAOYSA-N
Compound name
2-cyclohexa-2,4-dien-1-ylsulfinyl-6,7-difluoro-3-methyl-4-oxidoquinoxalin-1-ium 1-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

338.05368 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.06096 169.9
[M+Na]+ 361.04290 180.2
[M-H]- 337.04640 171.8
[M+NH4]+ 356.08750 181.5
[M+K]+ 377.01684 169.1
[M+H-H2O]+ 321.05094 164.3
[M+HCOO]- 383.05188 181.1
[M+CH3COO]- 397.06753 200.0
[M+Na-2H]- 359.02835 172.4
[M]+ 338.05313 168.0
[M]- 338.05423 168.0
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.