CID 19807654

4-sulfo-2,3,5,6-tetrafluorobenzoic acid

Structural Information

Molecular Formula
C7H2F4O5S
SMILES
C1(=C(C(=C(C(=C1F)F)S(=O)(=O)O)F)F)C(=O)O
InChI
InChI=1S/C7H2F4O5S/c8-2-1(7(12)13)3(9)5(11)6(4(2)10)17(14,15)16/h(H,12,13)(H,14,15,16)
InChIKey
JNESNWCWZVATQY-UHFFFAOYSA-N
Compound name
2,3,5,6-tetrafluoro-4-sulfobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

112
Patents

273.9559 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.96318 142.3
[M+Na]+ 296.94512 154.0
[M-H]- 272.94862 139.5
[M+NH4]+ 291.98972 157.9
[M+K]+ 312.91906 149.9
[M+H-H2O]+ 256.95316 134.3
[M+HCOO]- 318.95410 153.6
[M+CH3COO]- 332.96975 190.5
[M+Na-2H]- 294.93057 142.0
[M]+ 273.95535 141.0
[M]- 273.95645 141.0
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