CID 11557985

3-((4-fluorophenyl)sulfonyl)-2-hydroxy-2-methylpropanoic acid

Structural Information

Molecular Formula
C10H11FO5S
SMILES
CC(CS(=O)(=O)C1=CC=C(C=C1)F)(C(=O)O)O
InChI
InChI=1S/C10H11FO5S/c1-10(14,9(12)13)6-17(15,16)8-4-2-7(11)3-5-8/h2-5,14H,6H2,1H3,(H,12,13)
InChIKey
DSXJLPDNNPNIRF-UHFFFAOYSA-N
Compound name
3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

262.03113 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.03841 152.2
[M+Na]+ 285.02035 159.7
[M-H]- 261.02385 152.0
[M+NH4]+ 280.06495 167.6
[M+K]+ 300.99429 156.6
[M+H-H2O]+ 245.02839 146.3
[M+HCOO]- 307.02933 164.5
[M+CH3COO]- 321.04498 186.3
[M+Na-2H]- 283.00580 155.6
[M]+ 262.03058 153.5
[M]- 262.03168 153.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe