CID 16386458

2-(trifluoromethyl)benzene-1-sulfonic acid

Structural Information

Molecular Formula
C7H5F3O3S
SMILES
C1=CC=C(C(=C1)C(F)(F)F)S(=O)(=O)O
InChI
InChI=1S/C7H5F3O3S/c8-7(9,10)5-3-1-2-4-6(5)14(11,12)13/h1-4H,(H,11,12,13)
InChIKey
IXSGUIFSMPTAGW-UHFFFAOYSA-N
Compound name
2-(trifluoromethyl)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1691
Patents

225.99115 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.99843 138.5
[M+Na]+ 248.98037 148.4
[M-H]- 224.98387 137.6
[M+NH4]+ 244.02497 156.5
[M+K]+ 264.95431 144.9
[M+H-H2O]+ 208.98841 131.2
[M+HCOO]- 270.98935 151.7
[M+CH3COO]- 285.00500 180.4
[M+Na-2H]- 246.96582 143.2
[M]+ 225.99060 136.6
[M]- 225.99170 136.6
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