CID 81461336

2-chloro-3-fluoro-5-methanesulfonylbenzoic acid

Structural Information

Molecular Formula
C8H6ClFO4S
SMILES
CS(=O)(=O)C1=CC(=C(C(=C1)F)Cl)C(=O)O
InChI
InChI=1S/C8H6ClFO4S/c1-15(13,14)4-2-5(8(11)12)7(9)6(10)3-4/h2-3H,1H3,(H,11,12)
InChIKey
XKDGPNICSAKGSX-UHFFFAOYSA-N
Compound name
2-chloro-3-fluoro-5-methylsulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.96594 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.973216 142.2
[M+Na]+ 274.955158 153.3
[M-H]- 250.958664 144.6
[M+NH4]+ 269.999763 160.4
[M+K]+ 290.929098 148.8
[M+H-H2O]+ 234.963200 137.8
[M+HCOO]- 296.964141 153.6
[M+CH3COO]- 310.979791 186.5
[M+Na-2H]- 272.940606 144.4
[M]+ 251.96539142 146.6
[M]- 251.96648858 146.6
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.