CID 104066977

1911981-32-2

Structural Information

Molecular Formula
C8H4F4O4S
SMILES
C1=CC(=C(C=C1S(=O)(=O)C(F)(F)F)C(=O)O)F
InChI
InChI=1S/C8H4F4O4S/c9-6-2-1-4(3-5(6)7(13)14)17(15,16)8(10,11)12/h1-3H,(H,13,14)
InChIKey
NIFWRMDDDQSMGI-UHFFFAOYSA-N
Compound name
2-fluoro-5-(trifluoromethylsulfonyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.97665 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.98393 146.1
[M+Na]+ 294.96587 156.1
[M-H]- 270.96937 144.0
[M+NH4]+ 290.01047 162.1
[M+K]+ 310.93981 152.5
[M+H-H2O]+ 254.97391 137.8
[M+HCOO]- 316.97485 157.2
[M+CH3COO]- 330.99050 189.6
[M+Na-2H]- 292.95132 148.5
[M]+ 271.97610 143.8
[M]- 271.97720 143.8
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.