CID 516708

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

Structural Information

Molecular Formula
C16H14F2N2O3S
SMILES
CC1=C([N+](=O)C2=CC(=C(C=C2N1[O-])F)F)SC3CC=C(C=C3)OC
InChI
InChI=1S/C16H14F2N2O3S/c1-9-16(24-11-5-3-10(23-2)4-6-11)20(22)15-8-13(18)12(17)7-14(15)19(9)21/h3-5,7-8,11H,6H2,1-2H3
InChIKey
UYLVKFBUHUCCNF-UHFFFAOYSA-N
Compound name
6,7-difluoro-2-(4-methoxycyclohexa-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

352.0693 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.07658 176.0
[M+Na]+ 375.05852 186.8
[M-H]- 351.06202 178.1
[M+NH4]+ 370.10312 187.4
[M+K]+ 391.03246 175.5
[M+H-H2O]+ 335.06656 170.1
[M+HCOO]- 397.06750 187.7
[M+CH3COO]- 411.08315 204.2
[M+Na-2H]- 373.04397 178.3
[M]+ 352.06875 176.0
[M]- 352.06985 176.0
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.