CID 42855

58844-70-5

Structural Information

Molecular Formula
C14H9F3O3S
SMILES
C1=CC=C(C(=C1)C(=O)O)S(=O)C2=CC=CC(=C2)C(F)(F)F
InChI
InChI=1S/C14H9F3O3S/c15-14(16,17)9-4-3-5-10(8-9)21(20)12-7-2-1-6-11(12)13(18)19/h1-8H,(H,18,19)
InChIKey
TWLUUCVHAKXBJU-UHFFFAOYSA-N
Compound name
2-[3-(trifluoromethyl)phenyl]sulfinylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

314.02246 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.02974 163.1
[M+Na]+ 337.01168 171.3
[M-H]- 313.01518 164.9
[M+NH4]+ 332.05628 177.1
[M+K]+ 352.98562 166.3
[M+H-H2O]+ 297.01972 153.8
[M+HCOO]- 359.02066 175.0
[M+CH3COO]- 373.03631 199.6
[M+Na-2H]- 334.99713 163.4
[M]+ 314.02191 161.1
[M]- 314.02301 161.1
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

No patent data available for this compound.