CID 313137

1-fluoro-4-methanesulfonyl-2-nitrobenzene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

370
Patents

219.00015 Da
Monoisotopic Mass

1.1
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

patents stripe