CID 165759876

5-(fluorosulfonyl)-4-methoxy-2-methylbenzoic acid

Structural Information

Molecular Formula
C9H9FO5S
SMILES
CC1=CC(=C(C=C1C(=O)O)S(=O)(=O)F)OC
InChI
InChI=1S/C9H9FO5S/c1-5-3-7(15-2)8(16(10,13)14)4-6(5)9(11)12/h3-4H,1-2H3,(H,11,12)
InChIKey
PYDXUURDTHLMDY-UHFFFAOYSA-N
Compound name
5-fluorosulfonyl-4-methoxy-2-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.01547 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.02275 145.5
[M+Na]+ 271.00469 155.3
[M-H]- 247.00819 147.5
[M+NH4]+ 266.04929 162.8
[M+K]+ 286.97863 152.9
[M+H-H2O]+ 231.01273 139.5
[M+HCOO]- 293.01367 161.1
[M+CH3COO]- 307.02932 187.9
[M+Na-2H]- 268.99014 147.6
[M]+ 248.01492 149.7
[M]- 248.01602 149.7
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.