CID 39955

Brn 1089598

Structural Information

Molecular Formula
C17H12F3NO3
SMILES
CC(C1=CC2=C(C=C1)OC(=N2)C3=CC(=CC=C3)C(F)(F)F)C(=O)O
InChI
InChI=1S/C17H12F3NO3/c1-9(16(22)23)10-5-6-14-13(8-10)21-15(24-14)11-3-2-4-12(7-11)17(18,19)20/h2-9H,1H3,(H,22,23)
InChIKey
IWQDAJHWXYWODB-UHFFFAOYSA-N
Compound name
2-[2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

335.07693 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.08421 176.5
[M+Na]+ 358.06615 186.9
[M+NH4]+ 353.11075 180.8
[M+K]+ 374.04009 183.9
[M-H]- 334.06965 175.2
[M+Na-2H]- 356.05160 180.1
[M]+ 335.07638 177.4
[M]- 335.07748 177.4
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

patents stripe