CID 9877914

4-(trifluoromethyl)benzenesulfonic acid

Structural Information

Molecular Formula
C7H5F3O3S
SMILES
C1=CC(=CC=C1C(F)(F)F)S(=O)(=O)O
InChI
InChI=1S/C7H5F3O3S/c8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h1-4H,(H,11,12,13)
InChIKey
RLTPXEAFDJVHSN-UHFFFAOYSA-N
Compound name
4-(trifluoromethyl)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1974
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 149.3
[M+Na]+ 248.98037 157.1
[M+NH4]+ 244.02497 153.9
[M+K]+ 264.95431 152.0
[M-H]- 224.98387 144.5
[M+Na-2H]- 246.96582 151.9
[M]+ 225.99060 149.1
[M]- 225.99170 149.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe