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]+ 252.97322 142.2
[M+Na]+ 274.95516 153.3
[M-H]- 250.95866 144.6
[M+NH4]+ 269.99976 160.4
[M+K]+ 290.92910 148.8
[M+H-H2O]+ 234.96320 137.8
[M+HCOO]- 296.96414 153.6
[M+CH3COO]- 310.97979 186.5
[M+Na-2H]- 272.94061 144.4
[M]+ 251.96539 146.6
[M]- 251.96649 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.