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]+ 304.94930 149.9
[M+Na]+ 326.93124 160.4
[M-H]- 302.93474 149.5
[M+NH4]+ 321.97584 165.6
[M+K]+ 342.90518 156.1
[M+H-H2O]+ 286.93928 143.6
[M+HCOO]- 348.94022 158.1
[M+CH3COO]- 362.95587 192.6
[M+Na-2H]- 324.91669 153.1
[M]+ 303.94147 152.5
[M]- 303.94257 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.