CID 71757083

4-(chlorosulfonyl)-2-(trifluoromethyl)benzoic acid

Structural Information

Molecular Formula
C8H4ClF3O4S
SMILES
C1=CC(=C(C=C1S(=O)(=O)Cl)C(F)(F)F)C(=O)O
InChI
InChI=1S/C8H4ClF3O4S/c9-17(15,16)4-1-2-5(7(13)14)6(3-4)8(10,11)12/h1-3H,(H,13,14)
InChIKey
XLFHWFRZFVYVOF-UHFFFAOYSA-N
Compound name
4-chlorosulfonyl-2-(trifluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.94708 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.95436 147.1
[M+Na]+ 310.93630 157.8
[M-H]- 286.93980 146.7
[M+NH4]+ 305.98090 163.6
[M+K]+ 326.91024 152.9
[M+H-H2O]+ 270.94434 141.0
[M+HCOO]- 332.94528 155.0
[M+CH3COO]- 346.96093 190.5
[M+Na-2H]- 308.92175 150.0
[M]+ 287.94653 148.2
[M]- 287.94763 148.2
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

patents stripe