CID 516713

2-(4-chlorocyclohexa-2,4-dien-1-yl)sulfonyl-6,7-difluoro-3-methyl-1,4-dioxido-quinoxaline-1,4-diium

Structural Information

Molecular Formula
C15H11ClF2N2O4S
SMILES
CC1=C([N+](=O)C2=CC(=C(C=C2N1[O-])F)F)S(=O)(=O)C3CC=C(C=C3)Cl
InChI
InChI=1S/C15H11ClF2N2O4S/c1-8-15(25(23,24)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
WLTIMFCRFCULQX-UHFFFAOYSA-N
Compound name
2-(4-chlorocyclohexa-2,4-dien-1-yl)sulfonyl-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

388.0096 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.01688 180.5
[M+Na]+ 410.99882 192.3
[M-H]- 387.00232 182.7
[M+NH4]+ 406.04342 191.0
[M+K]+ 426.97276 180.4
[M+H-H2O]+ 371.00686 176.0
[M+HCOO]- 433.00780 186.8
[M+CH3COO]- 447.02345 205.7
[M+Na-2H]- 408.98427 184.4
[M]+ 388.00905 181.7
[M]- 388.01015 181.7
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.