CID 516709

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

Structural Information

Molecular Formula
C17H16F2N2O4S
SMILES
CC1=C([N+](=O)C2=CC(=C(C=C2N1[O-])F)F)SC3CC=C(C(=C3)OC)OC
InChI
InChI=1S/C17H16F2N2O4S/c1-9-17(26-10-4-5-15(24-2)16(6-10)25-3)21(23)14-8-12(19)11(18)7-13(14)20(9)22/h5-8,10H,4H2,1-3H3
InChIKey
XVHJTIZCDPCOCB-UHFFFAOYSA-N
Compound name
2-(3,4-dimethoxycyclohexa-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

382.0799 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.08718 184.3
[M+Na]+ 405.06912 195.0
[M-H]- 381.07262 186.4
[M+NH4]+ 400.11372 194.5
[M+K]+ 421.04306 184.2
[M+H-H2O]+ 365.07716 178.1
[M+HCOO]- 427.07810 195.6
[M+CH3COO]- 441.09375 210.5
[M+Na-2H]- 403.05457 185.7
[M]+ 382.07935 186.3
[M]- 382.08045 186.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.