CID 165951325

3-[(fluorosulfonyl)oxy]-5-methylbenzoic acid

Structural Information

Molecular Formula
C8H7FO5S
SMILES
CC1=CC(=CC(=C1)OS(=O)(=O)F)C(=O)O
InChI
InChI=1S/C8H7FO5S/c1-5-2-6(8(10)11)4-7(3-5)14-15(9,12)13/h2-4H,1H3,(H,10,11)
InChIKey
JSYDLVYMGZSKHD-UHFFFAOYSA-N
Compound name
3-fluorosulfonyloxy-5-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

233.99982 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.007096 142.0
[M+Na]+ 256.989038 151.4
[M-H]- 232.992544 143.8
[M+NH4]+ 252.033643 159.6
[M+K]+ 272.962978 149.1
[M+H-H2O]+ 216.997080 135.9
[M+HCOO]- 278.998021 158.0
[M+CH3COO]- 293.013671 183.6
[M+Na-2H]- 254.974486 145.1
[M]+ 233.99927142 145.4
[M]- 234.00036858 145.4
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.