CID 308773

1535-47-3

Structural Information

Molecular Formula
C7H6FNO4S
SMILES
CC1=C(C=C(C=C1)S(=O)(=O)F)[N+](=O)[O-]
InChI
InChI=1S/C7H6FNO4S/c1-5-2-3-6(14(8,12)13)4-7(5)9(10)11/h2-4H,1H3
InChIKey
SBXIZNYNBRPFDU-UHFFFAOYSA-N
Compound name
4-methyl-3-nitrobenzenesulfonyl fluoride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

219.00015 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.007426 137.6
[M+Na]+ 241.989368 146.8
[M-H]- 217.992874 141.0
[M+NH4]+ 237.033973 155.8
[M+K]+ 257.963308 140.2
[M+H-H2O]+ 201.997410 135.9
[M+HCOO]- 263.998351 156.7
[M+CH3COO]- 278.014001 177.7
[M+Na-2H]- 239.974816 144.1
[M]+ 218.99960142 137.7
[M]- 219.00069858 137.7
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.