CID 516706

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

Structural Information

Molecular Formula
C15H11F3N2O2S
SMILES
CC1=C([N+](=O)C2=CC(=C(C=C2N1[O-])F)F)SC3CC=C(C=C3)F
InChI
InChI=1S/C15H11F3N2O2S/c1-8-15(23-10-4-2-9(16)3-5-10)20(22)14-7-12(18)11(17)6-13(14)19(8)21/h2-4,6-7,10H,5H2,1H3
InChIKey
OJWRCHHTIZSLET-UHFFFAOYSA-N
Compound name
6,7-difluoro-2-(4-fluorocyclohexa-2,4-dien-1-yl)sulfanyl-3-methyl-4-oxidoquinoxalin-1-ium 1-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

340.04935 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.05663 170.2
[M+Na]+ 363.03857 181.8
[M-H]- 339.04207 171.0
[M+NH4]+ 358.08317 182.2
[M+K]+ 379.01251 169.6
[M+H-H2O]+ 323.04661 163.7
[M+HCOO]- 385.04755 181.0
[M+CH3COO]- 399.06320 201.9
[M+Na-2H]- 361.02402 172.2
[M]+ 340.04880 167.6
[M]- 340.04990 167.6
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.