CID 75488482

1820716-37-7

Structural Information

Molecular Formula
C9H9FO4S
SMILES
COC(=O)C1=C(C=C(C=C1)S(=O)(=O)C)F
InChI
InChI=1S/C9H9FO4S/c1-14-9(11)7-4-3-6(5-8(7)10)15(2,12)13/h3-5H,1-2H3
InChIKey
NLLKCUOCUBCOFS-UHFFFAOYSA-N
Compound name
methyl 2-fluoro-4-methylsulfonylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

232.02055 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.027826 143.0
[M+Na]+ 255.009768 152.8
[M-H]- 231.013274 146.3
[M+NH4]+ 250.054373 161.7
[M+K]+ 270.983708 150.7
[M+H-H2O]+ 215.017810 136.8
[M+HCOO]- 277.018751 160.1
[M+CH3COO]- 291.034401 186.3
[M+Na-2H]- 252.995216 145.9
[M]+ 232.02000142 147.2
[M]- 232.02109858 147.2
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

patents stripe