CID 86775503

2,4-dimethyl-3,5-dinitrobenzene-1-sulfonyl fluoride

Structural Information

Molecular Formula
C8H7FN2O6S
SMILES
CC1=C(C(=C(C=C1[N+](=O)[O-])S(=O)(=O)F)C)[N+](=O)[O-]
InChI
InChI=1S/C8H7FN2O6S/c1-4-6(10(12)13)3-7(18(9,16)17)5(2)8(4)11(14)15/h3H,1-2H3
InChIKey
FWYRGPZHJPEYBJ-UHFFFAOYSA-N
Compound name
2,4-dimethyl-3,5-dinitrobenzenesulfonyl fluoride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.0009 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.00818 152.1
[M+Na]+ 300.99012 160.0
[M-H]- 276.99362 155.4
[M+NH4]+ 296.03472 166.5
[M+K]+ 316.96406 149.2
[M+H-H2O]+ 260.99816 154.2
[M+HCOO]- 322.99910 170.9
[M+CH3COO]- 337.01475 185.3
[M+Na-2H]- 298.97557 159.2
[M]+ 278.00035 150.9
[M]- 278.00145 150.9
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.