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]+ 233.02783 143.0
[M+Na]+ 255.00977 152.8
[M-H]- 231.01327 146.3
[M+NH4]+ 250.05437 161.7
[M+K]+ 270.98371 150.7
[M+H-H2O]+ 215.01781 136.8
[M+HCOO]- 277.01875 160.1
[M+CH3COO]- 291.03440 186.3
[M+Na-2H]- 252.99522 145.9
[M]+ 232.02000 147.2
[M]- 232.02110 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