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]+ 220.00743 137.6
[M+Na]+ 241.98937 146.8
[M-H]- 217.99287 141.0
[M+NH4]+ 237.03397 155.8
[M+K]+ 257.96331 140.2
[M+H-H2O]+ 201.99741 135.9
[M+HCOO]- 263.99835 156.7
[M+CH3COO]- 278.01400 177.7
[M+Na-2H]- 239.97482 144.1
[M]+ 218.99960 137.7
[M]- 219.00070 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.