CID 50998473

5-(chlorosulfonyl)-2,3,4-trifluorobenzoic acid

Structural Information

Molecular Formula
C7H2ClF3O4S
SMILES
C1=C(C(=C(C(=C1S(=O)(=O)Cl)F)F)F)C(=O)O
InChI
InChI=1S/C7H2ClF3O4S/c8-16(14,15)3-1-2(7(12)13)4(9)6(11)5(3)10/h1H,(H,12,13)
InChIKey
KYCIYMJZKNUQTD-UHFFFAOYSA-N
Compound name
5-chlorosulfonyl-2,3,4-trifluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.93143 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.93871 140.6
[M+Na]+ 296.92065 152.9
[M-H]- 272.92415 140.6
[M+NH4]+ 291.96525 158.0
[M+K]+ 312.89459 147.9
[M+H-H2O]+ 256.92869 134.6
[M+HCOO]- 318.92963 150.2
[M+CH3COO]- 332.94528 190.3
[M+Na-2H]- 294.90610 141.7
[M]+ 273.93088 142.7
[M]- 273.93198 142.7
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.