CID 2776443

250714-63-7

Structural Information

Molecular Formula
C16H14F3NO4S
SMILES
C1=CC=C(C=C1)CC(C(=O)O)NS(=O)(=O)C2=CC=CC(=C2)C(F)(F)F
InChI
InChI=1S/C16H14F3NO4S/c17-16(18,19)12-7-4-8-13(10-12)25(23,24)20-14(15(21)22)9-11-5-2-1-3-6-11/h1-8,10,14,20H,9H2,(H,21,22)
InChIKey
JFDJLMGVJXHLOF-UHFFFAOYSA-N
Compound name
3-phenyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

373.05957 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.06685 178.5
[M+Na]+ 396.04879 184.3
[M-H]- 372.05229 179.5
[M+NH4]+ 391.09339 189.2
[M+K]+ 412.02273 179.4
[M+H-H2O]+ 356.05683 168.5
[M+HCOO]- 418.05777 189.5
[M+CH3COO]- 432.07342 211.2
[M+Na-2H]- 394.03424 180.6
[M]+ 373.05902 176.2
[M]- 373.06012 176.2
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.