CID 516707

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

Structural Information

Molecular Formula
C15H10Cl2F2N2O2S
SMILES
CC1=C([N+](=O)C2=CC(=C(C=C2N1[O-])F)F)SC3CC=C(C(=C3)Cl)Cl
InChI
InChI=1S/C15H10Cl2F2N2O2S/c1-7-15(24-8-2-3-9(16)10(17)4-8)21(23)14-6-12(19)11(18)5-13(14)20(7)22/h3-6,8H,2H2,1H3
InChIKey
ICCPFYNZQWVBAC-UHFFFAOYSA-N
Compound name
2-(3,4-dichlorocyclohexa-2,4-dien-1-yl)sulfanyl-6,7-difluoro-3-methyl-4-oxidoquinoxalin-1-ium 1-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

389.9808 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.98808 177.7
[M+Na]+ 412.97002 189.9
[M-H]- 388.97352 178.9
[M+NH4]+ 408.01462 189.1
[M+K]+ 428.94396 177.2
[M+H-H2O]+ 372.97806 173.9
[M+HCOO]- 434.97900 179.8
[M+CH3COO]- 448.99465 208.2
[M+Na-2H]- 410.95547 178.4
[M]+ 389.98025 179.7
[M]- 389.98135 179.7
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.