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]+ 279.008176 152.1
[M+Na]+ 300.990118 160.0
[M-H]- 276.993624 155.4
[M+NH4]+ 296.034723 166.5
[M+K]+ 316.964058 149.2
[M+H-H2O]+ 260.998160 154.2
[M+HCOO]- 322.999101 170.9
[M+CH3COO]- 337.014751 185.3
[M+Na-2H]- 298.975566 159.2
[M]+ 278.00035142 150.9
[M]- 278.00144858 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.