CID 43538267

3-(4-fluorobenzenesulfonyl)-2-methylpropanoic acid

Structural Information

Molecular Formula
C10H11FO4S
SMILES
CC(CS(=O)(=O)C1=CC=C(C=C1)F)C(=O)O
InChI
InChI=1S/C10H11FO4S/c1-7(10(12)13)6-16(14,15)9-4-2-8(11)3-5-9/h2-5,7H,6H2,1H3,(H,12,13)
InChIKey
KZZZLACPRLEARL-UHFFFAOYSA-N
Compound name
3-(4-fluorophenyl)sulfonyl-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.03621 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.04349 148.4
[M+Na]+ 269.02543 156.0
[M-H]- 245.02893 149.6
[M+NH4]+ 264.07003 165.3
[M+K]+ 284.99937 153.2
[M+H-H2O]+ 229.03347 142.1
[M+HCOO]- 291.03441 162.6
[M+CH3COO]- 305.05006 187.1
[M+Na-2H]- 267.01088 149.9
[M]+ 246.03566 150.1
[M]- 246.03676 150.1
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.