CID 482646

3-methyl-1,4-dioxido-2-phenylsulfanyl-6-(trifluoromethyl)quinoxaline-1,4-diium

Structural Information

Molecular Formula
C16H11F3N2O2S
SMILES
CC1=C([N+](=O)C2=C(N1[O-])C=C(C=C2)C(F)(F)F)SC3=CC=CC=C3
InChI
InChI=1S/C16H11F3N2O2S/c1-10-15(24-12-5-3-2-4-6-12)21(23)13-8-7-11(16(17,18)19)9-14(13)20(10)22/h2-9H,1H3
InChIKey
DVMOENIPTZPURB-UHFFFAOYSA-N
Compound name
3-methyl-4-oxido-2-phenylsulfanyl-6-(trifluoromethyl)quinoxalin-1-ium 1-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

352.04935 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.05663 174.8
[M+Na]+ 375.03857 185.8
[M-H]- 351.04207 175.6
[M+NH4]+ 370.08317 186.0
[M+K]+ 391.01251 173.7
[M+H-H2O]+ 335.04661 168.3
[M+HCOO]- 397.04755 185.3
[M+CH3COO]- 411.06320 201.8
[M+Na-2H]- 373.02402 179.8
[M]+ 352.04880 172.5
[M]- 352.04990 172.5
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.