CID 99939041

1644451-41-1

Structural Information

Molecular Formula
C7H3ClF2O4S
SMILES
C1=C(C(=CC(=C1S(=O)(=O)F)F)Cl)C(=O)O
InChI
InChI=1S/C7H3ClF2O4S/c8-4-2-5(9)6(15(10,13)14)1-3(4)7(11)12/h1-2H,(H,11,12)
InChIKey
MZQDRBXCSOVJDM-UHFFFAOYSA-N
Compound name
2-chloro-4-fluoro-5-fluorosulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.94086 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.948136 139.5
[M+Na]+ 278.930078 151.1
[M-H]- 254.933584 140.7
[M+NH4]+ 273.974683 157.5
[M+K]+ 294.904018 146.4
[M+H-H2O]+ 238.938120 134.3
[M+HCOO]- 300.939061 150.2
[M+CH3COO]- 314.954711 186.2
[M+Na-2H]- 276.915526 141.7
[M]+ 255.94031142 142.4
[M]- 255.94140858 142.4
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.