CID 86767878

4-(chlorosulfonyl)-3-(trifluoromethoxy)benzoic acid

Structural Information

Molecular Formula
C8H4ClF3O5S
SMILES
C1=CC(=C(C=C1C(=O)O)OC(F)(F)F)S(=O)(=O)Cl
InChI
InChI=1S/C8H4ClF3O5S/c9-18(15,16)6-2-1-4(7(13)14)3-5(6)17-8(10,11)12/h1-3H,(H,13,14)
InChIKey
BCCXYVLPCOAQMW-UHFFFAOYSA-N
Compound name
4-chlorosulfonyl-3-(trifluoromethoxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.94202 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.949296 149.9
[M+Na]+ 326.931238 160.4
[M-H]- 302.934744 149.5
[M+NH4]+ 321.975843 165.6
[M+K]+ 342.905178 156.1
[M+H-H2O]+ 286.939280 143.6
[M+HCOO]- 348.940221 158.1
[M+CH3COO]- 362.955871 192.6
[M+Na-2H]- 324.916686 153.1
[M]+ 303.94147142 152.5
[M]- 303.94256858 152.5
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.