CID 16775741

3-(chlorosulfonyl)-5-fluoro-4-methylbenzoic acid

Structural Information

Molecular Formula
C8H6ClFO4S
SMILES
CC1=C(C=C(C=C1S(=O)(=O)Cl)C(=O)O)F
InChI
InChI=1S/C8H6ClFO4S/c1-4-6(10)2-5(8(11)12)3-7(4)15(9,13)14/h2-3H,1H3,(H,11,12)
InChIKey
DIXGDMOYQRKMCG-UHFFFAOYSA-N
Compound name
3-chlorosulfonyl-5-fluoro-4-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.96594 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.97322 149.0
[M+Na]+ 274.95516 160.1
[M+NH4]+ 269.99976 155.1
[M+K]+ 290.92910 154.3
[M-H]- 250.95866 146.9
[M+Na-2H]- 272.94061 152.4
[M]+ 251.96539 150.5
[M]- 251.96649 150.5
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.