CID 9398

312-30-1

Structural Information

Molecular Formula
C12H6F2N2O6S
SMILES
C1=CC(=C(C=C1S(=O)(=O)C2=CC(=C(C=C2)F)[N+](=O)[O-])[N+](=O)[O-])F
InChI
InChI=1S/C12H6F2N2O6S/c13-9-3-1-7(5-11(9)15(17)18)23(21,22)8-2-4-10(14)12(6-8)16(19)20/h1-6H
InChIKey
KHAWDEWNXJIVCJ-UHFFFAOYSA-N
Compound name
1-fluoro-4-(4-fluoro-3-nitrophenyl)sulfonyl-2-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

12
References

2408
Patents

343.99146 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.99874 168.0
[M+Na]+ 366.98068 174.8
[M-H]- 342.98418 172.6
[M+NH4]+ 362.02528 179.0
[M+K]+ 382.95462 162.3
[M+H-H2O]+ 326.98872 167.2
[M+HCOO]- 388.98966 185.7
[M+CH3COO]- 403.00531 195.8
[M+Na-2H]- 364.96613 175.1
[M]+ 343.99091 164.6
[M]- 343.99201 164.6
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

patents stripe