CID 3039335

50439-12-8

Structural Information

Molecular Formula
C16H11F3O3
SMILES
C1=CC=C(C(=C1)CC(=O)C2=CC(=CC=C2)C(F)(F)F)C(=O)O
InChI
InChI=1S/C16H11F3O3/c17-16(18,19)12-6-3-5-11(8-12)14(20)9-10-4-1-2-7-13(10)15(21)22/h1-8H,9H2,(H,21,22)
InChIKey
RPBXZQUBVUVVET-UHFFFAOYSA-N
Compound name
2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.06604 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.07332 165.1
[M+Na]+ 331.05526 172.7
[M-H]- 307.05876 166.7
[M+NH4]+ 326.09986 178.8
[M+K]+ 347.02920 168.2
[M+H-H2O]+ 291.06330 155.5
[M+HCOO]- 353.06424 181.5
[M+CH3COO]- 367.07989 201.8
[M+Na-2H]- 329.04071 166.8
[M]+ 308.06549 161.5
[M]- 308.06659 161.5
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.