CID 697781

613657-61-7

Structural Information

Molecular Formula
C14H10F3NO4S
SMILES
C1=CC(=CC(=C1)S(=O)(=O)NC2=CC=C(C=C2)C(=O)O)C(F)(F)F
InChI
InChI=1S/C14H10F3NO4S/c15-14(16,17)10-2-1-3-12(8-10)23(21,22)18-11-6-4-9(5-7-11)13(19)20/h1-8,18H,(H,19,20)
InChIKey
NJEQBXPASRIDHG-UHFFFAOYSA-N
Compound name
4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.02826 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.03554 170.3
[M+Na]+ 368.01748 178.2
[M-H]- 344.02098 172.0
[M+NH4]+ 363.06208 182.5
[M+K]+ 383.99142 173.1
[M+H-H2O]+ 328.02552 160.6
[M+HCOO]- 390.02646 182.9
[M+CH3COO]- 404.04211 205.7
[M+Na-2H]- 366.00293 173.5
[M]+ 345.02771 168.2
[M]- 345.02881 168.2
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.