CID 43140864

2-fluoro-5-(propane-2-sulfonyl)benzoic acid

Structural Information

Molecular Formula
C10H11FO4S
SMILES
CC(C)S(=O)(=O)C1=CC(=C(C=C1)F)C(=O)O
InChI
InChI=1S/C10H11FO4S/c1-6(2)16(14,15)7-3-4-9(11)8(5-7)10(12)13/h3-6H,1-2H3,(H,12,13)
InChIKey
KKKNTSIWQQISLN-UHFFFAOYSA-N
Compound name
2-fluoro-5-propan-2-ylsulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.03621 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.04349 147.2
[M+Na]+ 269.02543 155.7
[M-H]- 245.02893 148.8
[M+NH4]+ 264.07003 164.4
[M+K]+ 284.99937 152.9
[M+H-H2O]+ 229.03347 141.1
[M+HCOO]- 291.03441 161.3
[M+CH3COO]- 305.05006 188.3
[M+Na-2H]- 267.01088 148.2
[M]+ 246.03566 149.3
[M]- 246.03676 149.3
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.