CID 60983247

4-trifluoromethanesulfinylbenzoic acid

Structural Information

Molecular Formula
C8H5F3O3S
SMILES
C1=CC(=CC=C1C(=O)O)S(=O)C(F)(F)F
InChI
InChI=1S/C8H5F3O3S/c9-8(10,11)15(14)6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)
InChIKey
AAWWFZARYNKTIC-UHFFFAOYSA-N
Compound name
4-(trifluoromethylsulfinyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

237.99115 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.99843 141.5
[M+Na]+ 260.98037 150.0
[M-H]- 236.98387 140.3
[M+NH4]+ 256.02497 158.7
[M+K]+ 276.95431 146.9
[M+H-H2O]+ 220.98841 133.7
[M+HCOO]- 282.98935 153.8
[M+CH3COO]- 297.00500 184.6
[M+Na-2H]- 258.96582 142.7
[M]+ 237.99060 139.3
[M]- 237.99170 139.3
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.