CID 42857

Brn 2163563

Structural Information

Molecular Formula
C14H9F3O4S
SMILES
C1=CC=C(C(=C1)C(=O)O)S(=O)(=O)C2=CC=CC(=C2)C(F)(F)F
InChI
InChI=1S/C14H9F3O4S/c15-14(16,17)9-4-3-5-10(8-9)22(20,21)12-7-2-1-6-11(12)13(18)19/h1-8H,(H,18,19)
InChIKey
MQADOUMJDICQDA-UHFFFAOYSA-N
Compound name
2-[3-(trifluoromethyl)phenyl]sulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.01736 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.02464 166.5
[M+Na]+ 353.00658 175.4
[M-H]- 329.01008 168.5
[M+NH4]+ 348.05118 179.8
[M+K]+ 368.98052 170.4
[M+H-H2O]+ 313.01462 157.4
[M+HCOO]- 375.01556 178.3
[M+CH3COO]- 389.03121 200.6
[M+Na-2H]- 350.99203 169.1
[M]+ 330.01681 165.2
[M]- 330.01791 165.2
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.