CID 54596066

Methyl 2-[(fluorosulfonyl)methyl]benzoate

Structural Information

Molecular Formula
C9H9FO4S
SMILES
COC(=O)C1=CC=CC=C1CS(=O)(=O)F
InChI
InChI=1S/C9H9FO4S/c1-14-9(11)8-5-3-2-4-7(8)6-15(10,12)13/h2-5H,6H2,1H3
InChIKey
QLOANAOVRLNZBO-UHFFFAOYSA-N
Compound name
methyl 2-(fluorosulfonylmethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.02055 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.02783 144.1
[M+Na]+ 255.00977 153.1
[M-H]- 231.01327 147.1
[M+NH4]+ 250.05437 162.5
[M+K]+ 270.98371 150.9
[M+H-H2O]+ 215.01781 137.7
[M+HCOO]- 277.01875 161.2
[M+CH3COO]- 291.03440 185.1
[M+Na-2H]- 252.99522 147.6
[M]+ 232.02000 147.9
[M]- 232.02110 147.9
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

No patent data available for this compound.